Molecule SMILES: CC1OCC=C(C)CO1
Rotational constants A, B, C (GHz): 3.06447, 1.22496, 0.9167
Dipole moment mu (Debye): 1.9584
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1324.0984
Zero-point vibrational energy (Hartree): 0.181836
Internal energy at 0 K (Hartree): -424.233135
Internal energy at 298.15 K (Hartree): -424.223893
Enthalpy at 298.15 K (Hartree): -424.222949
Free energy at 298.15 K (Hartree): -424.267264
Heat capacity at 298.15 K (cal/mol K): 34.729
Atomization energy at 0 K (kcal/mol): -1991.2724271731
Atomization energy at 298.15 K (kcal/mol): -2004.136989182
Atomization enthalpy at 298.15 K (kcal/mol): -2015.99188921
Atomization free energy at 298.15 K (kcal/mol): -1849.806798213