Molecule SMILES: CNC1C(C=O)C1C#N
Rotational constants A, B, C (GHz): 2.04299, 1.3134, 0.99643
Dipole moment mu (Debye): 4.9941
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1243.0506
Zero-point vibrational energy (Hartree): 0.134811
Internal energy at 0 K (Hartree): -418.001645
Internal energy at 298.15 K (Hartree): -417.992291
Enthalpy at 298.15 K (Hartree): -417.991347
Free energy at 298.15 K (Hartree): -418.036451
Heat capacity at 298.15 K (cal/mol K): 32.826
Atomization energy at 0 K (kcal/mol): -1685.820498752
Atomization energy at 298.15 K (kcal/mol): -1695.0599412681
Atomization enthalpy at 298.15 K (kcal/mol): -1704.542857276
Atomization free energy at 298.15 K (kcal/mol): -1571.161426763