Molecule SMILES: CC1CC(O)CC=C1C
Rotational constants A, B, C (GHz): 2.66785, 1.208, 0.88619
Dipole moment mu (Debye): 1.2777
Isotropic polarizability alpha (Bohr^3): 88.42
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1376.9156
Zero-point vibrational energy (Hartree): 0.206017
Internal energy at 0 K (Hartree): -388.318629
Internal energy at 298.15 K (Hartree): -388.309081
Enthalpy at 298.15 K (Hartree): -388.308137
Free energy at 298.15 K (Hartree): -388.352393
Heat capacity at 298.15 K (cal/mol K): 37.25
Atomization energy at 0 K (kcal/mol): -2181.253914468
Atomization energy at 298.15 K (kcal/mol): -2195.7041917201
Atomization enthalpy at 298.15 K (kcal/mol): -2208.745083758
Atomization free energy at 298.15 K (kcal/mol): -2026.4443066231