Molecule SMILES: CC1C(=O)NC11CC1O
Rotational constants A, B, C (GHz): 2.85672, 1.20502, 1.06119
Dipole moment mu (Debye): 4.7176
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1189.8883
Zero-point vibrational energy (Hartree): 0.145734
Internal energy at 0 K (Hartree): -439.084624
Internal energy at 298.15 K (Hartree): -439.075418
Enthalpy at 298.15 K (Hartree): -439.074473
Free energy at 298.15 K (Hartree): -439.118637
Heat capacity at 298.15 K (cal/mol K): 34.145
Atomization energy at 0 K (kcal/mol): -1749.8188866441
Atomization energy at 298.15 K (kcal/mol): -1760.039753236
Atomization enthalpy at 298.15 K (kcal/mol): -1770.11503774
Atomization free energy at 298.15 K (kcal/mol): -1628.028802379