Molecule SMILES: OC1CC(O)C1C#C
Rotational constants A, B, C (GHz): 2.56391, 2.13426, 1.36988
Dipole moment mu (Debye): 0.9677
Isotropic polarizability alpha (Bohr^3): 65.89
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 906.1726
Zero-point vibrational energy (Hartree): 0.128883
Internal energy at 0 K (Hartree): -383.689961
Internal energy at 298.15 K (Hartree): -383.681831
Enthalpy at 298.15 K (Hartree): -383.680887
Free energy at 298.15 K (Hartree): -383.722211
Heat capacity at 298.15 K (cal/mol K): 30.889
Atomization energy at 0 K (kcal/mol): -1554.959144383
Atomization energy at 298.15 K (kcal/mol): -1564.078105171
Atomization enthalpy at 298.15 K (kcal/mol): -1572.968652683
Atomization free energy at 298.15 K (kcal/mol): -1448.1834679611