Molecule SMILES: CC1CC=CCC(O)C1
Rotational constants A, B, C (GHz): 2.03321, 1.45548, 0.90212
Dipole moment mu (Debye): 1.1568
Isotropic polarizability alpha (Bohr^3): 87.26
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1346.6268
Zero-point vibrational energy (Hartree): 0.206771
Internal energy at 0 K (Hartree): -388.30712
Internal energy at 298.15 K (Hartree): -388.2978
Enthalpy at 298.15 K (Hartree): -388.296856
Free energy at 298.15 K (Hartree): -388.340817
Heat capacity at 298.15 K (cal/mol K): 36.43
Atomization energy at 0 K (kcal/mol): -2174.0319133871
Atomization energy at 298.15 K (kcal/mol): -2188.6252626911
Atomization enthalpy at 298.15 K (kcal/mol): -2201.666154729
Atomization free energy at 298.15 K (kcal/mol): -2019.1802624391