Molecule SMILES: C1C2CC3=C(C=CO3)C12
Rotational constants A, B, C (GHz): 3.88364, 1.55909, 1.21942
Dipole moment mu (Debye): 0.7784
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1004.115
Zero-point vibrational energy (Hartree): 0.139458
Internal energy at 0 K (Hartree): -384.707758
Internal energy at 298.15 K (Hartree): -384.701339
Enthalpy at 298.15 K (Hartree): -384.700395
Free energy at 298.15 K (Hartree): -384.73836
Heat capacity at 298.15 K (cal/mol K): 26.665
Atomization energy at 0 K (kcal/mol): -1798.9547238711
Atomization energy at 298.15 K (kcal/mol): -1810.0371603201
Atomization enthalpy at 298.15 K (kcal/mol): -1819.520076328
Atomization free energy at 298.15 K (kcal/mol): -1682.2738178841