Molecule SMILES: N=COCC1(CN1)C#N
Rotational constants A, B, C (GHz): 4.02482, 0.86459, 0.75463
Dipole moment mu (Debye): 3.7396
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1446.677
Zero-point vibrational energy (Hartree): 0.123848
Internal energy at 0 K (Hartree): -434.038613
Internal energy at 298.15 K (Hartree): -434.029502
Enthalpy at 298.15 K (Hartree): -434.028558
Free energy at 298.15 K (Hartree): -434.073956
Heat capacity at 298.15 K (cal/mol K): 31.381
Atomization energy at 0 K (kcal/mol): -1560.41408012
Atomization energy at 298.15 K (kcal/mol): -1568.91682707
Atomization enthalpy at 298.15 K (kcal/mol): -1577.806747073
Atomization free energy at 298.15 K (kcal/mol): -1452.4693544311