Molecule SMILES: CC1CC1C1OCC=C1
Rotational constants A, B, C (GHz): 3.57699, 1.07314, 0.90439
Dipole moment mu (Debye): 1.2489
Isotropic polarizability alpha (Bohr^3): 85.47
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1351.5716
Zero-point vibrational energy (Hartree): 0.182568
Internal energy at 0 K (Hartree): -387.080702
Internal energy at 298.15 K (Hartree): -387.071798
Enthalpy at 298.15 K (Hartree): -387.070854
Free energy at 298.15 K (Hartree): -387.115074
Heat capacity at 298.15 K (cal/mol K): 33.321
Atomization energy at 0 K (kcal/mol): -2032.295200539
Atomization energy at 298.15 K (kcal/mol): -2045.3724880991
Atomization enthalpy at 298.15 K (kcal/mol): -2057.227388127
Atomization free energy at 298.15 K (kcal/mol): -1891.2380799381