Molecule SMILES: N=C1OC(CC#N)C=C1
Rotational constants A, B, C (GHz): 3.65816, 1.07304, 0.8696
Dipole moment mu (Debye): 4.6816
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1260.5585
Zero-point vibrational energy (Hartree): 0.113616
Internal energy at 0 K (Hartree): -416.844473
Internal energy at 298.15 K (Hartree): -416.836672
Enthalpy at 298.15 K (Hartree): -416.835727
Free energy at 298.15 K (Hartree): -416.87758
Heat capacity at 298.15 K (cal/mol K): 28.552
Atomization energy at 0 K (kcal/mol): -1587.536274118
Atomization energy at 298.15 K (kcal/mol): -1595.973132623
Atomization enthalpy at 298.15 K (kcal/mol): -1604.269429112
Atomization free energy at 298.15 K (kcal/mol): -1485.18202611