Molecule SMILES: ON=C1C2OC2C1C#C
Rotational constants A, B, C (GHz): 2.04659, 1.80112, 1.07396
Dipole moment mu (Debye): 1.8744
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1076.2056
Zero-point vibrational energy (Hartree): 0.0982
Internal energy at 0 K (Hartree): -436.550743
Internal energy at 298.15 K (Hartree): -436.542635
Enthalpy at 298.15 K (Hartree): -436.54169
Free energy at 298.15 K (Hartree): -436.583592
Heat capacity at 298.15 K (cal/mol K): 30.293
Atomization energy at 0 K (kcal/mol): -1415.488994043
Atomization energy at 298.15 K (kcal/mol): -1422.844654541
Atomization enthalpy at 298.15 K (kcal/mol): -1430.547955025
Atomization free energy at 298.15 K (kcal/mol): -1319.710412846