Molecule SMILES: OC1C=CC23CCC12O3
Rotational constants A, B, C (GHz): 2.72696, 1.827, 1.44024
Dipole moment mu (Debye): 2.4254
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 941.8818
Zero-point vibrational energy (Hartree): 0.136373
Internal energy at 0 K (Hartree): -421.771799
Internal energy at 298.15 K (Hartree): -421.764515
Enthalpy at 298.15 K (Hartree): -421.763571
Free energy at 298.15 K (Hartree): -421.803155
Heat capacity at 298.15 K (cal/mol K): 29.38
Atomization energy at 0 K (kcal/mol): -1702.4651749771
Atomization energy at 298.15 K (kcal/mol): -1713.0041886321
Atomization enthalpy at 298.15 K (kcal/mol): -1722.48710464
Atomization free energy at 298.15 K (kcal/mol): -1586.001387104