Molecule SMILES: CC1C(NCC1=O)C=O
Rotational constants A, B, C (GHz): 2.71804, 1.29298, 0.96277
Dipole moment mu (Debye): 1.4101
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1210.6909
Zero-point vibrational energy (Hartree): 0.146745
Internal energy at 0 K (Hartree): -439.115048
Internal energy at 298.15 K (Hartree): -439.106136
Enthalpy at 298.15 K (Hartree): -439.105192
Free energy at 298.15 K (Hartree): -439.149245
Heat capacity at 298.15 K (cal/mol K): 32.204
Atomization energy at 0 K (kcal/mol): -1768.91022046
Atomization energy at 298.15 K (kcal/mol): -1779.315574698
Atomization enthalpy at 298.15 K (kcal/mol): -1789.391486711
Atomization free energy at 298.15 K (kcal/mol): -1647.235597851