Molecule SMILES: OC12CC1C=CC=CC2
Rotational constants A, B, C (GHz): 2.57834, 1.68796, 1.22656
Dipole moment mu (Debye): 1.3685
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1057.3497
Zero-point vibrational energy (Hartree): 0.160442
Internal energy at 0 K (Hartree): -385.884019
Internal energy at 298.15 K (Hartree): -385.876189
Enthalpy at 298.15 K (Hartree): -385.875245
Free energy at 298.15 K (Hartree): -385.915807
Heat capacity at 298.15 K (cal/mol K): 31.888
Atomization energy at 0 K (kcal/mol): -1909.2174678061
Atomization energy at 298.15 K (kcal/mol): -1921.1915945441
Atomization enthalpy at 298.15 K (kcal/mol): -1931.860502562
Atomization free energy at 298.15 K (kcal/mol): -1779.909825721