Molecule SMILES: CCNC(=NC)NC=O
Rotational constants A, B, C (GHz): 1.71432, 1.32946, 0.76031
Dipole moment mu (Debye): 1.9006
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1512.8073
Zero-point vibrational energy (Hartree): 0.169524
Internal energy at 0 K (Hartree): -436.504015
Internal energy at 298.15 K (Hartree): -436.493268
Enthalpy at 298.15 K (Hartree): -436.492324
Free energy at 298.15 K (Hartree): -436.541019
Heat capacity at 298.15 K (cal/mol K): 36.999
Atomization energy at 0 K (kcal/mol): -1851.77278391
Atomization energy at 298.15 K (kcal/mol): -1862.803137112
Atomization enthalpy at 298.15 K (kcal/mol): -1874.065041135
Atomization free energy at 298.15 K (kcal/mol): -1718.128427126