Molecule SMILES: CN1C(C(N)=O)C1(C)C
Rotational constants A, B, C (GHz): 2.30037, 1.26874, 1.13783
Dipole moment mu (Debye): 2.5894
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1237.3734
Zero-point vibrational energy (Hartree): 0.180015
Internal energy at 0 K (Hartree): -420.420565
Internal energy at 298.15 K (Hartree): -420.409852
Enthalpy at 298.15 K (Hartree): -420.408908
Free energy at 298.15 K (Hartree): -420.455798
Heat capacity at 298.15 K (cal/mol K): 39.108
Atomization energy at 0 K (kcal/mol): -1948.011329204
Atomization energy at 298.15 K (kcal/mol): -1959.952197965
Atomization enthalpy at 298.15 K (kcal/mol): -1971.807097993
Atomization free energy at 298.15 K (kcal/mol): -1806.878280014