Molecule SMILES: COC1CCCC(C)=C1
Rotational constants A, B, C (GHz): 2.49929, 1.16084, 0.84054
Dipole moment mu (Debye): 1.1
Isotropic polarizability alpha (Bohr^3): 89.97
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1455.7178
Zero-point vibrational energy (Hartree): 0.205896
Internal energy at 0 K (Hartree): -388.307916
Internal energy at 298.15 K (Hartree): -388.298269
Enthalpy at 298.15 K (Hartree): -388.297325
Free energy at 298.15 K (Hartree): -388.342424
Heat capacity at 298.15 K (cal/mol K): 36.269
Atomization energy at 0 K (kcal/mol): -2174.531410551
Atomization energy at 298.15 K (kcal/mol): -2188.9195644121
Atomization enthalpy at 298.15 K (kcal/mol): -2201.96045645
Atomization free energy at 298.15 K (kcal/mol): -2020.188669402