Molecule SMILES: O=CCC12CC(C1)CO2
Rotational constants A, B, C (GHz): 3.79276, 1.07573, 1.03253
Dipole moment mu (Debye): 3.3575
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1217.0182
Zero-point vibrational energy (Hartree): 0.159334
Internal energy at 0 K (Hartree): -423.016059
Internal energy at 298.15 K (Hartree): -423.008051
Enthalpy at 298.15 K (Hartree): -423.007107
Free energy at 298.15 K (Hartree): -423.049535
Heat capacity at 298.15 K (cal/mol K): 30.543
Atomization energy at 0 K (kcal/mol): -1855.3979034031
Atomization energy at 298.15 K (kcal/mol): -1867.2597060301
Atomization enthalpy at 298.15 K (kcal/mol): -1877.928614048
Atomization free energy at 298.15 K (kcal/mol): -1726.8934728381