Molecule SMILES: CC1C2OC(C12)C(N)=O
Rotational constants A, B, C (GHz): 3.79145, 1.10334, 1.00103
Dipole moment mu (Debye): 2.8201
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1227.1114
Zero-point vibrational energy (Hartree): 0.147146
Internal energy at 0 K (Hartree): -439.078176
Internal energy at 298.15 K (Hartree): -439.06945
Enthalpy at 298.15 K (Hartree): -439.068506
Free energy at 298.15 K (Hartree): -439.111839
Heat capacity at 298.15 K (cal/mol K): 32.647
Atomization energy at 0 K (kcal/mol): -1745.7727086121
Atomization energy at 298.15 K (kcal/mol): -1756.2947795241
Atomization enthalpy at 298.15 K (kcal/mol): -1766.370691537
Atomization free energy at 298.15 K (kcal/mol): -1623.762996197