Molecule SMILES: CNC(=O)C1C2CN1C2
Rotational constants A, B, C (GHz): 3.77019, 1.12689, 1.00759
Dipole moment mu (Debye): 2.2762
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1240.7602
Zero-point vibrational energy (Hartree): 0.160664
Internal energy at 0 K (Hartree): -419.153946
Internal energy at 298.15 K (Hartree): -419.14546
Enthalpy at 298.15 K (Hartree): -419.144516
Free energy at 298.15 K (Hartree): -419.187762
Heat capacity at 298.15 K (cal/mol K): 31.263
Atomization energy at 0 K (kcal/mol): -1781.0481270471
Atomization energy at 298.15 K (kcal/mol): -1792.609352863
Atomization enthalpy at 298.15 K (kcal/mol): -1803.278260881
Atomization free energy at 298.15 K (kcal/mol): -1652.396859376