Molecule SMILES: OC1CC1CCCC#C
Rotational constants A, B, C (GHz): 5.19222, 0.56227, 0.53597
Dipole moment mu (Debye): 1.8167
Isotropic polarizability alpha (Bohr^3): 85.72
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 2043.1348
Zero-point vibrational energy (Hartree): 0.180142
Internal energy at 0 K (Hartree): -387.039775
Internal energy at 298.15 K (Hartree): -387.029483
Enthalpy at 298.15 K (Hartree): -387.028539
Free energy at 298.15 K (Hartree): -387.075988
Heat capacity at 298.15 K (cal/mol K): 37.612
Atomization energy at 0 K (kcal/mol): -2006.6131396961
Atomization energy at 298.15 K (kcal/mol): -2018.8194447641
Atomization enthalpy at 298.15 K (kcal/mol): -2030.674344792
Atomization free energy at 298.15 K (kcal/mol): -1866.711263164