Molecule SMILES: O=CC12CC=CCC1O2
Rotational constants A, B, C (GHz): 3.14587, 1.38093, 1.11353
Dipole moment mu (Debye): 2.5179
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1096.9144
Zero-point vibrational energy (Hartree): 0.135901
Internal energy at 0 K (Hartree): -421.836632
Internal energy at 298.15 K (Hartree): -421.828891
Enthalpy at 298.15 K (Hartree): -421.827946
Free energy at 298.15 K (Hartree): -421.869059
Heat capacity at 298.15 K (cal/mol K): 29.453
Atomization energy at 0 K (kcal/mol): -1743.1484659741
Atomization energy at 298.15 K (kcal/mol): -1753.400708016
Atomization enthalpy at 298.15 K (kcal/mol): -1762.882996515
Atomization free energy at 298.15 K (kcal/mol): -1627.3567402401