Molecule SMILES: CC1CC=C(C)CO1
Rotational constants A, B, C (GHz): 4.60284, 1.42148, 1.14336
Dipole moment mu (Debye): 1.1151
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1098.2106
Zero-point vibrational energy (Hartree): 0.177065
Internal energy at 0 K (Hartree): -349.026545
Internal energy at 298.15 K (Hartree): -349.018238
Enthalpy at 298.15 K (Hartree): -349.017294
Free energy at 298.15 K (Hartree): -349.058838
Heat capacity at 298.15 K (cal/mol K): 31.598
Atomization energy at 0 K (kcal/mol): -1902.1592465741
Atomization energy at 298.15 K (kcal/mol): -1914.7219767541
Atomization enthalpy at 298.15 K (kcal/mol): -1925.984508286
Atomization free energy at 298.15 K (kcal/mol): -1768.924653167