Molecule SMILES: CC1CC(O)CC(C)=C1
Rotational constants A, B, C (GHz): 1.68453, 1.60032, 0.8704
Dipole moment mu (Debye): 1.4202
Isotropic polarizability alpha (Bohr^3): 89.08
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1401.1066
Zero-point vibrational energy (Hartree): 0.205675
Internal energy at 0 K (Hartree): -388.321183
Internal energy at 298.15 K (Hartree): -388.311504
Enthalpy at 298.15 K (Hartree): -388.31056
Free energy at 298.15 K (Hartree): -388.355166
Heat capacity at 298.15 K (cal/mol K): 37.415
Atomization energy at 0 K (kcal/mol): -2182.8565724541
Atomization energy at 298.15 K (kcal/mol): -2197.2246460271
Atomization enthalpy at 298.15 K (kcal/mol): -2210.265538065
Atomization free energy at 298.15 K (kcal/mol): -2028.18438908