Molecule SMILES: CC1C2N1C(=O)C2(C)O
Rotational constants A, B, C (GHz): 2.32639, 1.6063, 1.43174
Dipole moment mu (Debye): 2.8852
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1029.4812
Zero-point vibrational energy (Hartree): 0.145376
Internal energy at 0 K (Hartree): -439.067357
Internal energy at 298.15 K (Hartree): -439.058261
Enthalpy at 298.15 K (Hartree): -439.057317
Free energy at 298.15 K (Hartree): -439.100583
Heat capacity at 298.15 K (cal/mol K): 34.064
Atomization energy at 0 K (kcal/mol): -1738.9836887411
Atomization energy at 298.15 K (kcal/mol): -1749.2735813231
Atomization enthalpy at 298.15 K (kcal/mol): -1759.349493336
Atomization free energy at 298.15 K (kcal/mol): -1616.699754893