Molecule SMILES: OC1C2C=CCC12C=O
Rotational constants A, B, C (GHz): 2.63093, 1.48229, 1.23839
Dipole moment mu (Debye): 3.1673
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1048.7117
Zero-point vibrational energy (Hartree): 0.135804
Internal energy at 0 K (Hartree): -421.831023
Internal energy at 298.15 K (Hartree): -421.823166
Enthalpy at 298.15 K (Hartree): -421.822222
Free energy at 298.15 K (Hartree): -421.863259
Heat capacity at 298.15 K (cal/mol K): 30.398
Atomization energy at 0 K (kcal/mol): -1739.6287679931
Atomization energy at 298.15 K (kcal/mol): -1749.8082189911
Atomization enthalpy at 298.15 K (kcal/mol): -1759.291134999
Atomization free energy at 298.15 K (kcal/mol): -1623.7171880401