Molecule SMILES: CN1CCN=C1C(N)=O
Rotational constants A, B, C (GHz): 2.61151, 1.51615, 0.98337
Dipole moment mu (Debye): 1.8503
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1181.8222
Zero-point vibrational energy (Hartree): 0.148969
Internal energy at 0 K (Hartree): -435.315117
Internal energy at 298.15 K (Hartree): -435.306047
Enthalpy at 298.15 K (Hartree): -435.305102
Free energy at 298.15 K (Hartree): -435.349491
Heat capacity at 298.15 K (cal/mol K): 32.633
Atomization energy at 0 K (kcal/mol): -1733.580208742
Atomization energy at 298.15 K (kcal/mol): -1743.885789049
Atomization enthalpy at 298.15 K (kcal/mol): -1753.961073553
Atomization free energy at 298.15 K (kcal/mol): -1611.65646506