Molecule SMILES: CC1OCC=C(C)C1O
Rotational constants A, B, C (GHz): 2.33492, 1.53296, 1.0745
Dipole moment mu (Debye): 1.6573
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1201.5208
Zero-point vibrational energy (Hartree): 0.182104
Internal energy at 0 K (Hartree): -424.242152
Internal energy at 298.15 K (Hartree): -424.232858
Enthalpy at 298.15 K (Hartree): -424.231914
Free energy at 298.15 K (Hartree): -424.27565
Heat capacity at 298.15 K (cal/mol K): 35.567
Atomization energy at 0 K (kcal/mol): -1996.930675826
Atomization energy at 298.15 K (kcal/mol): -2009.7626073671
Atomization enthalpy at 298.15 K (kcal/mol): -2021.617507395
Atomization free energy at 298.15 K (kcal/mol): -1855.069088687