Molecule SMILES: C1CC11C=CC2CC1O2
Rotational constants A, B, C (GHz): 3.21419, 1.5982, 1.40248
Dipole moment mu (Debye): 1.6957
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 993.0486
Zero-point vibrational energy (Hartree): 0.161409
Internal energy at 0 K (Hartree): -385.860529
Internal energy at 298.15 K (Hartree): -385.853555
Enthalpy at 298.15 K (Hartree): -385.852611
Free energy at 298.15 K (Hartree): -385.891556
Heat capacity at 298.15 K (cal/mol K): 29.272
Atomization energy at 0 K (kcal/mol): -1894.477281396
Atomization energy at 298.15 K (kcal/mol): -1906.9885558381
Atomization enthalpy at 298.15 K (kcal/mol): -1917.657463856
Atomization free energy at 298.15 K (kcal/mol): -1764.6921049621