Molecule SMILES: CC1=CNC(=O)NCC1
Rotational constants A, B, C (GHz): 3.22179, 1.2195, 0.92726
Dipole moment mu (Debye): 3.2111
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1265.3997
Zero-point vibrational energy (Hartree): 0.162192
Internal energy at 0 K (Hartree): -419.267074
Internal energy at 298.15 K (Hartree): -419.258554
Enthalpy at 298.15 K (Hartree): -419.25761
Free energy at 298.15 K (Hartree): -419.300221
Heat capacity at 298.15 K (cal/mol K): 32.546
Atomization energy at 0 K (kcal/mol): -1852.036965199
Atomization energy at 298.15 K (kcal/mol): -1863.576855709
Atomization enthalpy at 298.15 K (kcal/mol): -1874.245763727
Atomization free energy at 298.15 K (kcal/mol): -1722.9658940071