Molecule SMILES: CC1CCC=CCO1
Rotational constants A, B, C (GHz): 3.18923, 1.84491, 1.24658
Dipole moment mu (Debye): 1.1674
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1014.3951
Zero-point vibrational energy (Hartree): 0.178005
Internal energy at 0 K (Hartree): -349.01223
Internal energy at 298.15 K (Hartree): -349.004216
Enthalpy at 298.15 K (Hartree): -349.003272
Free energy at 298.15 K (Hartree): -349.044758
Heat capacity at 298.15 K (cal/mol K): 30.607
Atomization energy at 0 K (kcal/mol): -1893.176455239
Atomization energy at 298.15 K (kcal/mol): -1905.9230455561
Atomization enthalpy at 298.15 K (kcal/mol): -1917.185577088
Atomization free energy at 298.15 K (kcal/mol): -1760.0893264471