Molecule SMILES: ON=C1COC1C#C
Rotational constants A, B, C (GHz): 3.60023, 1.50057, 1.14313
Dipole moment mu (Debye): 1.374
Isotropic polarizability alpha (Bohr^3): 64.16
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 991.4555
Zero-point vibrational energy (Hartree): 0.09295
Internal energy at 0 K (Hartree): -398.484737
Internal energy at 298.15 K (Hartree): -398.476969
Enthalpy at 298.15 K (Hartree): -398.476025
Free energy at 298.15 K (Hartree): -398.517148
Heat capacity at 298.15 K (cal/mol K): 27.831
Atomization energy at 0 K (kcal/mol): -1277.917685937
Atomization energy at 298.15 K (kcal/mol): -1284.597519242
Atomization enthalpy at 298.15 K (kcal/mol): -1291.709078739
Atomization free energy at 298.15 K (kcal/mol): -1190.991374203