Molecule SMILES: O=C1NC=CC11CN1
Rotational constants A, B, C (GHz): 3.34881, 2.44427, 1.57132
Dipole moment mu (Debye): 2.8904
Isotropic polarizability alpha (Bohr^3): 63.91
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 779.9407
Zero-point vibrational energy (Hartree): 0.109249
Internal energy at 0 K (Hartree): -378.738752
Internal energy at 298.15 K (Hartree): -378.732183
Enthalpy at 298.15 K (Hartree): -378.731239
Free energy at 298.15 K (Hartree): -378.769302
Heat capacity at 298.15 K (cal/mol K): 25.252
Atomization energy at 0 K (kcal/mol): -1425.043446077
Atomization energy at 298.15 K (kcal/mol): -1433.3642154171
Atomization enthalpy at 298.15 K (kcal/mol): -1441.068770919
Atomization free energy at 298.15 K (kcal/mol): -1330.211775961