Molecule SMILES: CC1COC2CC=CC12
Rotational constants A, B, C (GHz): 2.64152, 1.66826, 1.21846
Dipole moment mu (Debye): 1.4139
Isotropic polarizability alpha (Bohr^3): 82.66
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1090.6178
Zero-point vibrational energy (Hartree): 0.184991
Internal energy at 0 K (Hartree): -387.115467
Internal energy at 298.15 K (Hartree): -387.107538
Enthalpy at 298.15 K (Hartree): -387.106594
Free energy at 298.15 K (Hartree): -387.14809
Heat capacity at 298.15 K (cal/mol K): 31.326
Atomization energy at 0 K (kcal/mol): -2054.1105509241
Atomization energy at 298.15 K (kcal/mol): -2067.799659759
Atomization enthalpy at 298.15 K (kcal/mol): -2079.654559787
Atomization free energy at 298.15 K (kcal/mol): -1911.955917082