Molecule SMILES: CC1(O)CC=CC(O)C1
Rotational constants A, B, C (GHz): 2.53204, 1.3456, 1.09656
Dipole moment mu (Debye): 1.8347
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1200.4565
Zero-point vibrational energy (Hartree): 0.181621
Internal energy at 0 K (Hartree): -424.241961
Internal energy at 298.15 K (Hartree): -424.232618
Enthalpy at 298.15 K (Hartree): -424.231674
Free energy at 298.15 K (Hartree): -424.275287
Heat capacity at 298.15 K (cal/mol K): 36.617
Atomization energy at 0 K (kcal/mol): -1996.8108216071
Atomization energy at 298.15 K (kcal/mol): -2009.612005207
Atomization enthalpy at 298.15 K (kcal/mol): -2021.466905235
Atomization free energy at 298.15 K (kcal/mol): -1854.84130292