Molecule SMILES: O=C1CC(CO1)C#C
Rotational constants A, B, C (GHz): 5.90917, 1.29229, 1.10794
Dipole moment mu (Debye): 3.804
Isotropic polarizability alpha (Bohr^3): 63.43
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1005.4596
Zero-point vibrational energy (Hartree): 0.107264
Internal energy at 0 K (Hartree): -382.552229
Internal energy at 298.15 K (Hartree): -382.545062
Enthalpy at 298.15 K (Hartree): -382.544118
Free energy at 298.15 K (Hartree): -382.583868
Heat capacity at 298.15 K (cal/mol K): 26.422
Atomization energy at 0 K (kcal/mol): -1468.8736947091
Atomization energy at 298.15 K (kcal/mol): -1476.819841176
Atomization enthalpy at 298.15 K (kcal/mol): -1484.524396678
Atomization free energy at 298.15 K (kcal/mol): -1375.08557206