Molecule SMILES: O=C1CC=CC11CO1
Rotational constants A, B, C (GHz): 3.27876, 2.35184, 1.5197
Dipole moment mu (Debye): 3.3859
Isotropic polarizability alpha (Bohr^3): 64.08
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 805.3384
Zero-point vibrational energy (Hartree): 0.10693
Internal energy at 0 K (Hartree): -382.543501
Internal energy at 298.15 K (Hartree): -382.536853
Enthalpy at 298.15 K (Hartree): -382.535909
Free energy at 298.15 K (Hartree): -382.574417
Heat capacity at 298.15 K (cal/mol K): 25.12
Atomization energy at 0 K (kcal/mol): -1463.396796157
Atomization energy at 298.15 K (kcal/mol): -1471.6686197951
Atomization enthalpy at 298.15 K (kcal/mol): -1479.373175297
Atomization free energy at 298.15 K (kcal/mol): -1369.154984501