Molecule SMILES: COC1CCC(C)=C1
Rotational constants A, B, C (GHz): 4.1601, 1.28754, 1.04066
Dipole moment mu (Debye): 1.1883
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1186.9578
Zero-point vibrational energy (Hartree): 0.176581
Internal energy at 0 K (Hartree): -349.016076
Internal energy at 298.15 K (Hartree): -349.007335
Enthalpy at 298.15 K (Hartree): -349.00639
Free energy at 298.15 K (Hartree): -349.049567
Heat capacity at 298.15 K (cal/mol K): 31.82
Atomization energy at 0 K (kcal/mol): -1895.589854853
Atomization energy at 298.15 K (kcal/mol): -1907.880246127
Atomization enthalpy at 298.15 K (kcal/mol): -1919.14215015
Atomization free energy at 298.15 K (kcal/mol): -1763.107017228