Molecule SMILES: OC1C=C2CC3(O)C1C23
Rotational constants A, B, C (GHz): 2.99409, 1.56156, 1.31954
Dipole moment mu (Debye): 1.3385
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.1782
Electronic spatial extent r2 (Bohr^2): 991.7838
Zero-point vibrational energy (Hartree): 0.135285
Internal energy at 0 K (Hartree): -421.711367
Internal energy at 298.15 K (Hartree): -421.703848
Enthalpy at 298.15 K (Hartree): -421.702904
Free energy at 298.15 K (Hartree): -421.742879
Heat capacity at 298.15 K (cal/mol K): 30.602
Atomization energy at 0 K (kcal/mol): -1664.5435510891
Atomization energy at 298.15 K (kcal/mol): -1674.935100129
Atomization enthalpy at 298.15 K (kcal/mol): -1684.418016137
Atomization free energy at 298.15 K (kcal/mol): -1548.1776546201