Molecule SMILES: C1CC2CC=CCC1O2
Rotational constants A, B, C (GHz): 2.23449, 1.9842, 1.48454
Dipole moment mu (Debye): 1.167
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1001.585
Zero-point vibrational energy (Hartree): 0.186471
Internal energy at 0 K (Hartree): -387.114858
Internal energy at 298.15 K (Hartree): -387.107368
Enthalpy at 298.15 K (Hartree): -387.106424
Free energy at 298.15 K (Hartree): -387.146871
Heat capacity at 298.15 K (cal/mol K): 30.23
Atomization energy at 0 K (kcal/mol): -2053.7283979431
Atomization energy at 298.15 K (kcal/mol): -2067.6929832291
Atomization enthalpy at 298.15 K (kcal/mol): -2079.547883257
Atomization free energy at 298.15 K (kcal/mol): -1911.190983611