Molecule SMILES: CC1COC2CC1C=C2
Rotational constants A, B, C (GHz): 2.63267, 1.72061, 1.45572
Dipole moment mu (Debye): 1.4333
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1013.0566
Zero-point vibrational energy (Hartree): 0.18587
Internal energy at 0 K (Hartree): -387.102145
Internal energy at 298.15 K (Hartree): -387.09473
Enthalpy at 298.15 K (Hartree): -387.093786
Free energy at 298.15 K (Hartree): -387.133449
Heat capacity at 298.15 K (cal/mol K): 30.968
Atomization energy at 0 K (kcal/mol): -2045.7508760261
Atomization energy at 298.15 K (kcal/mol): -2059.7625244871
Atomization enthalpy at 298.15 K (kcal/mol): -2071.617424515
Atomization free energy at 298.15 K (kcal/mol): -1902.768557813