Molecule SMILES: CCN=CN(C=N)C=O
Rotational constants A, B, C (GHz): 2.65415, 0.95808, 0.71012
Dipole moment mu (Debye): 2.1531
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1561.3648
Zero-point vibrational energy (Hartree): 0.146671
Internal energy at 0 K (Hartree): -435.29452
Internal energy at 298.15 K (Hartree): -435.284802
Enthalpy at 298.15 K (Hartree): -435.283858
Free energy at 298.15 K (Hartree): -435.329941
Heat capacity at 298.15 K (cal/mol K): 33.886
Atomization energy at 0 K (kcal/mol): -1720.655405869
Atomization energy at 298.15 K (kcal/mol): -1730.554360344
Atomization enthalpy at 298.15 K (kcal/mol): -1740.630272357
Atomization free energy at 298.15 K (kcal/mol): -1599.38866411