Molecule SMILES: N=C1OCC(=C1)C#N
Rotational constants A, B, C (GHz): 6.53039, 1.32146, 1.10673
Dipole moment mu (Debye): 2.088
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): -0.0872
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 972.0673
Zero-point vibrational energy (Hartree): 0.085465
Internal energy at 0 K (Hartree): -377.55738
Internal energy at 298.15 K (Hartree): -377.55084
Enthalpy at 298.15 K (Hartree): -377.549896
Free energy at 298.15 K (Hartree): -377.588313
Heat capacity at 298.15 K (cal/mol K): 23.673
Atomization energy at 0 K (kcal/mol): -1311.5735036431
Atomization energy at 298.15 K (kcal/mol): -1318.135365256
Atomization enthalpy at 298.15 K (kcal/mol): -1324.653928748
Atomization free energy at 298.15 K (kcal/mol): -1230.353131246