Molecule SMILES: CC#CC1OCC(=N)O1
Rotational constants A, B, C (GHz): 3.37255, 0.93642, 0.86194
Dipole moment mu (Debye): 2.8189
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1398.7109
Zero-point vibrational energy (Hartree): 0.123413
Internal energy at 0 K (Hartree): -437.868838
Internal energy at 298.15 K (Hartree): -437.85989
Enthalpy at 298.15 K (Hartree): -437.858946
Free energy at 298.15 K (Hartree): -437.906252
Heat capacity at 298.15 K (cal/mol K): 30.803
Atomization energy at 0 K (kcal/mol): -1614.7538494841
Atomization energy at 298.15 K (kcal/mol): -1623.35950791
Atomization enthalpy at 298.15 K (kcal/mol): -1632.2494279131
Atomization free energy at 298.15 K (kcal/mol): -1508.4688851