Molecule SMILES: CC1(CC1)C1OCC=C1
Rotational constants A, B, C (GHz): 3.3727, 1.16793, 1.13
Dipole moment mu (Debye): 1.3997
Isotropic polarizability alpha (Bohr^3): 84.35
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1208.842
Zero-point vibrational energy (Hartree): 0.182213
Internal energy at 0 K (Hartree): -387.083292
Internal energy at 298.15 K (Hartree): -387.074475
Enthalpy at 298.15 K (Hartree): -387.073531
Free energy at 298.15 K (Hartree): -387.117003
Heat capacity at 298.15 K (cal/mol K): 33.671
Atomization energy at 0 K (kcal/mol): -2033.920448849
Atomization energy at 298.15 K (kcal/mol): -2047.0523296921
Atomization enthalpy at 298.15 K (kcal/mol): -2058.90722972
Atomization free energy at 298.15 K (kcal/mol): -1892.4485447991