Molecule SMILES: CC1OC1CCCC#C
Rotational constants A, B, C (GHz): 5.29347, 0.56349, 0.54248
Dipole moment mu (Debye): 2.1423
Isotropic polarizability alpha (Bohr^3): 86.19
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 2053.4531
Zero-point vibrational energy (Hartree): 0.179504
Internal energy at 0 K (Hartree): -387.044714
Internal energy at 298.15 K (Hartree): -387.034273
Enthalpy at 298.15 K (Hartree): -387.033329
Free energy at 298.15 K (Hartree): -387.081376
Heat capacity at 298.15 K (cal/mol K): 37.345
Atomization energy at 0 K (kcal/mol): -2009.712406647
Atomization energy at 298.15 K (kcal/mol): -2021.825212874
Atomization enthalpy at 298.15 K (kcal/mol): -2033.680112902
Atomization free energy at 298.15 K (kcal/mol): -1870.092281656