Molecule SMILES: CC1C(NC=O)C1(C)O
Rotational constants A, B, C (GHz): 2.18147, 1.34425, 1.06184
Dipole moment mu (Debye): 3.0946
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1226.2645
Zero-point vibrational energy (Hartree): 0.168614
Internal energy at 0 K (Hartree): -440.298433
Internal energy at 298.15 K (Hartree): -440.288235
Enthalpy at 298.15 K (Hartree): -440.287291
Free energy at 298.15 K (Hartree): -440.333357
Heat capacity at 298.15 K (cal/mol K): 37.28
Atomization energy at 0 K (kcal/mol): -1883.643338511
Atomization energy at 298.15 K (kcal/mol): -1895.018821663
Atomization enthalpy at 298.15 K (kcal/mol): -1906.280725686
Atomization free energy at 298.15 K (kcal/mol): -1749.053953173