Molecule SMILES: OC12C=CCC1C2C=O
Rotational constants A, B, C (GHz): 2.32602, 1.4817, 1.17658
Dipole moment mu (Debye): 2.5914
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1093.1441
Zero-point vibrational energy (Hartree): 0.135113
Internal energy at 0 K (Hartree): -421.82481
Internal energy at 298.15 K (Hartree): -421.816697
Enthalpy at 298.15 K (Hartree): -421.815753
Free energy at 298.15 K (Hartree): -421.857425
Heat capacity at 298.15 K (cal/mol K): 31.065
Atomization energy at 0 K (kcal/mol): -1735.7300545761
Atomization energy at 298.15 K (kcal/mol): -1745.74886327
Atomization enthalpy at 298.15 K (kcal/mol): -1755.231779278
Atomization free energy at 298.15 K (kcal/mol): -1620.056300534