Molecule SMILES: CCN(C=NC)C=O
Rotational constants A, B, C (GHz): 2.32592, 1.59447, 1.01562
Dipole moment mu (Debye): 2.187
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1181.8192
Zero-point vibrational energy (Hartree): 0.15264
Internal energy at 0 K (Hartree): -381.154661
Internal energy at 298.15 K (Hartree): -381.145475
Enthalpy at 298.15 K (Hartree): -381.144531
Free energy at 298.15 K (Hartree): -381.188692
Heat capacity at 298.15 K (cal/mol K): 31.979
Atomization energy at 0 K (kcal/mol): -1685.34484693
Atomization energy at 298.15 K (kcal/mol): -1695.577636193
Atomization enthalpy at 298.15 K (kcal/mol): -1705.654175715
Atomization free energy at 298.15 K (kcal/mol): -1565.955612099