Molecule SMILES: CCC12CC(O1)C=CC2
Rotational constants A, B, C (GHz): 3.15959, 1.40517, 1.22673
Dipole moment mu (Debye): 1.5289
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1119.6212
Zero-point vibrational energy (Hartree): 0.183623
Internal energy at 0 K (Hartree): -387.086535
Internal energy at 298.15 K (Hartree): -387.078441
Enthalpy at 298.15 K (Hartree): -387.077497
Free energy at 298.15 K (Hartree): -387.118909
Heat capacity at 298.15 K (cal/mol K): 32.612
Atomization energy at 0 K (kcal/mol): -2035.9554605361
Atomization energy at 298.15 K (kcal/mol): -2049.5410303861
Atomization enthalpy at 298.15 K (kcal/mol): -2061.395930414
Atomization free energy at 298.15 K (kcal/mol): -1893.644576953