Molecule SMILES: OC1CCC1CCC#C
Rotational constants A, B, C (GHz): 3.33243, 0.78911, 0.70064
Dipole moment mu (Debye): 2.1814
Isotropic polarizability alpha (Bohr^3): 84.93
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1645.6851
Zero-point vibrational energy (Hartree): 0.180816
Internal energy at 0 K (Hartree): -387.044275
Internal energy at 298.15 K (Hartree): -387.034362
Enthalpy at 298.15 K (Hartree): -387.033418
Free energy at 298.15 K (Hartree): -387.079591
Heat capacity at 298.15 K (cal/mol K): 36.757
Atomization energy at 0 K (kcal/mol): -2009.4369301961
Atomization energy at 298.15 K (kcal/mol): -2021.881061175
Atomization enthalpy at 298.15 K (kcal/mol): -2033.735961203
Atomization free energy at 298.15 K (kcal/mol): -1868.972178091