Molecule SMILES: CCC1OCC=C1CC
Rotational constants A, B, C (GHz): 1.93861, 1.39627, 0.89389
Dipole moment mu (Debye): 1.6487
Isotropic polarizability alpha (Bohr^3): 88.9
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1405.5439
Zero-point vibrational energy (Hartree): 0.204991
Internal energy at 0 K (Hartree): -388.308158
Internal energy at 298.15 K (Hartree): -388.298087
Enthalpy at 298.15 K (Hartree): -388.297143
Free energy at 298.15 K (Hartree): -388.343637
Heat capacity at 298.15 K (cal/mol K): 36.75
Atomization energy at 0 K (kcal/mol): -2174.683267729
Atomization energy at 298.15 K (kcal/mol): -2188.805357774
Atomization enthalpy at 298.15 K (kcal/mol): -2201.846249812
Atomization free energy at 298.15 K (kcal/mol): -2020.949837819