Molecule SMILES: O=CCC1C2CC1O2
Rotational constants A, B, C (GHz): 5.46235, 1.15411, 1.14529
Dipole moment mu (Debye): 1.9049
Isotropic polarizability alpha (Bohr^3): 65.64
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1058.1168
Zero-point vibrational energy (Hartree): 0.129436
Internal energy at 0 K (Hartree): -383.669357
Internal energy at 298.15 K (Hartree): -383.662135
Enthalpy at 298.15 K (Hartree): -383.661191
Free energy at 298.15 K (Hartree): -383.70202
Heat capacity at 298.15 K (cal/mol K): 26.409
Atomization energy at 0 K (kcal/mol): -1542.029948947
Atomization energy at 298.15 K (kcal/mol): -1551.7186879071
Atomization enthalpy at 298.15 K (kcal/mol): -1560.609235419
Atomization free energy at 298.15 K (kcal/mol): -1435.513433742