Molecule SMILES: O=CC(C#C)C1CO1
Rotational constants A, B, C (GHz): 2.59309, 1.85509, 1.21703
Dipole moment mu (Debye): 2.5606
Isotropic polarizability alpha (Bohr^3): 63.84
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 963.8301
Zero-point vibrational energy (Hartree): 0.103829
Internal energy at 0 K (Hartree): -382.480225
Internal energy at 298.15 K (Hartree): -382.471951
Enthalpy at 298.15 K (Hartree): -382.471007
Free energy at 298.15 K (Hartree): -382.514146
Heat capacity at 298.15 K (cal/mol K): 28.518
Atomization energy at 0 K (kcal/mol): -1423.6905366731
Atomization energy at 298.15 K (kcal/mol): -1430.942030677
Atomization enthalpy at 298.15 K (kcal/mol): -1438.646586179
Atomization free energy at 298.15 K (kcal/mol): -1331.3343895621