Molecule SMILES: OC1C2C1C(C#C)C2O
Rotational constants A, B, C (GHz): 3.05527, 1.27464, 1.07303
Dipole moment mu (Debye): 1.5592
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1137.7251
Zero-point vibrational energy (Hartree): 0.134227
Internal energy at 0 K (Hartree): -421.747732
Internal energy at 298.15 K (Hartree): -421.739118
Enthalpy at 298.15 K (Hartree): -421.738173
Free energy at 298.15 K (Hartree): -421.780688
Heat capacity at 298.15 K (cal/mol K): 33.223
Atomization energy at 0 K (kcal/mol): -1687.3629158741
Atomization energy at 298.15 K (kcal/mol): -1697.0673425591
Atomization enthalpy at 298.15 K (kcal/mol): -1706.549631058
Atomization free energy at 298.15 K (kcal/mol): -1571.903142401