Molecule SMILES: OC(CC#C)CC1CC1
Rotational constants A, B, C (GHz): 4.72521, 0.66686, 0.65292
Dipole moment mu (Debye): 1.6418
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0487
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1781.6986
Zero-point vibrational energy (Hartree): 0.179868
Internal energy at 0 K (Hartree): -387.041076
Internal energy at 298.15 K (Hartree): -387.030802
Enthalpy at 298.15 K (Hartree): -387.029858
Free energy at 298.15 K (Hartree): -387.077
Heat capacity at 298.15 K (cal/mol K): 37.769
Atomization energy at 0 K (kcal/mol): -2007.429528905
Atomization energy at 298.15 K (kcal/mol): -2019.647129135
Atomization enthalpy at 298.15 K (kcal/mol): -2031.502029163
Atomization free energy at 298.15 K (kcal/mol): -1867.3463022721