Molecule SMILES: N=C1NC(C=O)C1C#N
Rotational constants A, B, C (GHz): 1.96758, 1.73238, 1.12296
Dipole moment mu (Debye): 4.7906
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0588
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1067.3915
Zero-point vibrational energy (Hartree): 0.100439
Internal energy at 0 K (Hartree): -432.870004
Internal energy at 298.15 K (Hartree): -432.861783
Enthalpy at 298.15 K (Hartree): -432.860839
Free energy at 298.15 K (Hartree): -432.903503
Heat capacity at 298.15 K (cal/mol K): 29.181
Atomization energy at 0 K (kcal/mol): -1454.953035053
Atomization energy at 298.15 K (kcal/mol): -1462.237159525
Atomization enthalpy at 298.15 K (kcal/mol): -1469.941087518
Atomization free energy at 298.15 K (kcal/mol): -1359.22214454