Molecule SMILES: N=C1NC(CC1=O)C#N
Rotational constants A, B, C (GHz): 2.88152, 1.28424, 1.06196
Dipole moment mu (Debye): 3.7081
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0799
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 1108.6939
Zero-point vibrational energy (Hartree): 0.102245
Internal energy at 0 K (Hartree): -432.906756
Internal energy at 298.15 K (Hartree): -432.898926
Enthalpy at 298.15 K (Hartree): -432.897982
Free energy at 298.15 K (Hartree): -432.93989
Heat capacity at 298.15 K (cal/mol K): 28.523
Atomization energy at 0 K (kcal/mol): -1478.015245821
Atomization energy at 298.15 K (kcal/mol): -1485.5447263121
Atomization enthalpy at 298.15 K (kcal/mol): -1493.248654305
Atomization free energy at 298.15 K (kcal/mol): -1382.055314523