Molecule SMILES: OCCCC(O)C#C
Rotational constants A, B, C (GHz): 5.58237, 0.77586, 0.70654
Dipole moment mu (Debye): 2.6366
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1545.1008
Zero-point vibrational energy (Hartree): 0.150644
Internal energy at 0 K (Hartree): -384.894075
Internal energy at 298.15 K (Hartree): -384.884171
Enthalpy at 298.15 K (Hartree): -384.883227
Free energy at 298.15 K (Hartree): -384.929352
Heat capacity at 298.15 K (cal/mol K): 34.688
Atomization energy at 0 K (kcal/mol): -1682.699896495
Atomization energy at 298.15 K (kcal/mol): -1692.4827618051
Atomization enthalpy at 298.15 K (kcal/mol): -1702.559301327
Atomization free energy at 298.15 K (kcal/mol): -1564.4527280441