Molecule SMILES: CC1CC(O)C=C(C)C1
Rotational constants A, B, C (GHz): 1.68065, 1.59159, 0.86732
Dipole moment mu (Debye): 1.9332
Isotropic polarizability alpha (Bohr^3): 88.71
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1405.4673
Zero-point vibrational energy (Hartree): 0.20578
Internal energy at 0 K (Hartree): -388.321442
Internal energy at 298.15 K (Hartree): -388.311788
Enthalpy at 298.15 K (Hartree): -388.310844
Free energy at 298.15 K (Hartree): -388.355373
Heat capacity at 298.15 K (cal/mol K): 37.387
Atomization energy at 0 K (kcal/mol): -2183.019097285
Atomization energy at 298.15 K (kcal/mol): -2197.402858583
Atomization enthalpy at 298.15 K (kcal/mol): -2210.443750621
Atomization free energy at 298.15 K (kcal/mol): -2028.314283443