Molecule SMILES: CNC(=O)C1C(C)N1C
Rotational constants A, B, C (GHz): 2.98476, 1.01006, 0.97496
Dipole moment mu (Debye): 2.6433
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1376.739
Zero-point vibrational energy (Hartree): 0.181026
Internal energy at 0 K (Hartree): -420.410409
Internal energy at 298.15 K (Hartree): -420.399818
Enthalpy at 298.15 K (Hartree): -420.398874
Free energy at 298.15 K (Hartree): -420.446464
Heat capacity at 298.15 K (cal/mol K): 37.486
Atomization energy at 0 K (kcal/mol): -1941.6383478001
Atomization energy at 298.15 K (kcal/mol): -1953.655772659
Atomization enthalpy at 298.15 K (kcal/mol): -1965.510672687
Atomization free energy at 298.15 K (kcal/mol): -1801.021111008