Molecule SMILES: CCN(C=O)C(=NC)C
Rotational constants A, B, C (GHz): 1.87571, 1.44532, 0.87656
Dipole moment mu (Debye): 1.748
Isotropic polarizability alpha (Bohr^3): 84.96
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1378.8283
Zero-point vibrational energy (Hartree): 0.180372
Internal energy at 0 K (Hartree): -420.440573
Internal energy at 298.15 K (Hartree): -420.429834
Enthalpy at 298.15 K (Hartree): -420.42889
Free energy at 298.15 K (Hartree): -420.47704
Heat capacity at 298.15 K (cal/mol K): 37.728
Atomization energy at 0 K (kcal/mol): -1960.566529276
Atomization energy at 298.15 K (kcal/mol): -1972.491082803
Atomization enthalpy at 298.15 K (kcal/mol): -1984.345982831
Atomization free energy at 298.15 K (kcal/mol): -1820.207826192