Molecule SMILES: CC1(CC1O)C(N)=O
Rotational constants A, B, C (GHz): 3.38356, 1.60989, 1.3122
Dipole moment mu (Debye): 2.4762
Isotropic polarizability alpha (Bohr^3): 65.17
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 965.0639
Zero-point vibrational energy (Hartree): 0.140378
Internal energy at 0 K (Hartree): -401.021318
Internal energy at 298.15 K (Hartree): -401.012138
Enthalpy at 298.15 K (Hartree): -401.011194
Free energy at 298.15 K (Hartree): -401.055338
Heat capacity at 298.15 K (cal/mol K): 33.039
Atomization energy at 0 K (kcal/mol): -1613.9418528381
Atomization energy at 298.15 K (kcal/mol): -1623.289854411
Atomization enthalpy at 298.15 K (kcal/mol): -1632.773397928
Atomization free energy at 298.15 K (kcal/mol): -1501.283279541