Molecule SMILES: ON=C1C(O)CC1C#C
Rotational constants A, B, C (GHz): 2.5148, 1.26562, 0.94151
Dipole moment mu (Debye): 0.8966
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1228.0084
Zero-point vibrational energy (Hartree): 0.121514
Internal energy at 0 K (Hartree): -437.786699
Internal energy at 298.15 K (Hartree): -437.777583
Enthalpy at 298.15 K (Hartree): -437.776638
Free energy at 298.15 K (Hartree): -437.820683
Heat capacity at 298.15 K (cal/mol K): 33.807
Atomization energy at 0 K (kcal/mol): -1563.210887733
Atomization energy at 298.15 K (kcal/mol): -1571.711124647
Atomization enthalpy at 298.15 K (kcal/mol): -1580.600417141
Atomization free energy at 298.15 K (kcal/mol): -1454.773567479