Molecule SMILES: OC(C#C)C1CO1
Rotational constants A, B, C (GHz): 4.60662, 1.97912, 1.47201
Dipole moment mu (Debye): 1.4934
Isotropic polarizability alpha (Bohr^3): 55.76
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 791.7484
Zero-point vibrational energy (Hartree): 0.099181
Internal energy at 0 K (Hartree): -344.380468
Internal energy at 298.15 K (Hartree): -344.372977
Enthalpy at 298.15 K (Hartree): -344.372033
Free energy at 298.15 K (Hartree): -344.412267
Heat capacity at 298.15 K (cal/mol K): 26.277
Atomization energy at 0 K (kcal/mol): -1264.9401723081
Atomization energy at 298.15 K (kcal/mol): -1271.793825606
Atomization enthalpy at 298.15 K (kcal/mol): -1278.906012612
Atomization free energy at 298.15 K (kcal/mol): -1180.379569504