Molecule SMILES: OC1CC=CCC1=O
Rotational constants A, B, C (GHz): 3.1219, 2.13298, 1.36044
Dipole moment mu (Debye): 2.8022
Isotropic polarizability alpha (Bohr^3): 65.76
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 884.253
Zero-point vibrational energy (Hartree): 0.131163
Internal energy at 0 K (Hartree): -383.774813
Internal energy at 298.15 K (Hartree): -383.767657
Enthalpy at 298.15 K (Hartree): -383.766713
Free energy at 298.15 K (Hartree): -383.806216
Heat capacity at 298.15 K (cal/mol K): 27.42
Atomization energy at 0 K (kcal/mol): -1608.2045380511
Atomization energy at 298.15 K (kcal/mol): -1617.934692605
Atomization enthalpy at 298.15 K (kcal/mol): -1626.825240117
Atomization free energy at 298.15 K (kcal/mol): -1500.897361506