Molecule SMILES: CC1=NCC2NC2CO1
Rotational constants A, B, C (GHz): 3.381, 1.35837, 1.06149
Dipole moment mu (Debye): 2.077
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1152.1144
Zero-point vibrational energy (Hartree): 0.161241
Internal energy at 0 K (Hartree): -419.190164
Internal energy at 298.15 K (Hartree): -419.182056
Enthalpy at 298.15 K (Hartree): -419.181112
Free energy at 298.15 K (Hartree): -419.222746
Heat capacity at 298.15 K (cal/mol K): 31.229
Atomization energy at 0 K (kcal/mol): -1803.775248009
Atomization energy at 298.15 K (kcal/mol): -1815.573672227
Atomization enthalpy at 298.15 K (kcal/mol): -1826.242580245
Atomization free energy at 298.15 K (kcal/mol): -1674.349634232