Molecule SMILES: CC1=CCC(O)C1O
Rotational constants A, B, C (GHz): 2.80584, 2.09145, 1.41539
Dipole moment mu (Debye): 2.0911
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 921.5089
Zero-point vibrational energy (Hartree): 0.153964
Internal energy at 0 K (Hartree): -384.955623
Internal energy at 298.15 K (Hartree): -384.947634
Enthalpy at 298.15 K (Hartree): -384.94669
Free energy at 298.15 K (Hartree): -384.987583
Heat capacity at 298.15 K (cal/mol K): 30.752
Atomization energy at 0 K (kcal/mol): -1721.3218204271
Atomization energy at 298.15 K (kcal/mol): -1732.3063654721
Atomization enthalpy at 298.15 K (kcal/mol): -1742.382904994
Atomization free energy at 298.15 K (kcal/mol): -1600.993204623