Molecule SMILES: CC1CC(C)(O1)C(N)=O
Rotational constants A, B, C (GHz): 2.91161, 1.1804, 1.07043
Dipole moment mu (Debye): 2.6994
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1234.8346
Zero-point vibrational energy (Hartree): 0.169229
Internal energy at 0 K (Hartree): -440.3219
Internal energy at 298.15 K (Hartree): -440.312084
Enthalpy at 298.15 K (Hartree): -440.31114
Free energy at 298.15 K (Hartree): -440.356774
Heat capacity at 298.15 K (cal/mol K): 36.441
Atomization energy at 0 K (kcal/mol): -1898.3690922141
Atomization energy at 298.15 K (kcal/mol): -1909.9842838041
Atomization enthalpy at 298.15 K (kcal/mol): -1921.2461878271
Atomization free energy at 298.15 K (kcal/mol): -1763.748331426