Molecule SMILES: C1CC12C=CCOCO2
Rotational constants A, B, C (GHz): 3.17135, 1.40709, 1.09715
Dipole moment mu (Debye): 1.985
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1132.2626
Zero-point vibrational energy (Hartree): 0.160157
Internal energy at 0 K (Hartree): -423.00401
Internal energy at 298.15 K (Hartree): -422.996145
Enthalpy at 298.15 K (Hartree): -422.995201
Free energy at 298.15 K (Hartree): -423.036512
Heat capacity at 298.15 K (cal/mol K): 30.909
Atomization energy at 0 K (kcal/mol): -1847.8370474621
Atomization energy at 298.15 K (kcal/mol): -1859.788583876
Atomization enthalpy at 298.15 K (kcal/mol): -1870.457491894
Atomization free energy at 298.15 K (kcal/mol): -1718.721423131