Molecule SMILES: CCN=CNC(=O)NC
Rotational constants A, B, C (GHz): 5.57291, 0.61702, 0.56137
Dipole moment mu (Debye): 2.7307
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1999.0626
Zero-point vibrational energy (Hartree): 0.169581
Internal energy at 0 K (Hartree): -436.513671
Internal energy at 298.15 K (Hartree): -436.502649
Enthalpy at 298.15 K (Hartree): -436.501704
Free energy at 298.15 K (Hartree): -436.551702
Heat capacity at 298.15 K (cal/mol K): 37.429
Atomization energy at 0 K (kcal/mol): -1857.832010814
Atomization energy at 298.15 K (kcal/mol): -1868.6897990411
Atomization enthalpy at 298.15 K (kcal/mol): -1879.951075555
Atomization free energy at 298.15 K (kcal/mol): -1724.832105773