Molecule SMILES: O=C1C2CC1C=CCO2
Rotational constants A, B, C (GHz): 2.47245, 1.76393, 1.50202
Dipole moment mu (Debye): 3.2789
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 952.2982
Zero-point vibrational energy (Hartree): 0.137128
Internal energy at 0 K (Hartree): -421.815704
Internal energy at 298.15 K (Hartree): -421.808368
Enthalpy at 298.15 K (Hartree): -421.807423
Free energy at 298.15 K (Hartree): -421.847442
Heat capacity at 298.15 K (cal/mol K): 28.621
Atomization energy at 0 K (kcal/mol): -1730.0159576221
Atomization energy at 298.15 K (kcal/mol): -1740.522340809
Atomization enthalpy at 298.15 K (kcal/mol): -1750.004629308
Atomization free energy at 298.15 K (kcal/mol): -1613.7918781871