Molecule SMILES: C(=O)C(=N)N
Rotational constants A, B, C (GHz): 10.08927, 4.54115, 3.13487
Dipole moment mu (Debye): 2.7707
Isotropic polarizability alpha (Bohr^3): 38.09
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.064
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 384.4827
Zero-point vibrational energy (Hartree): 0.067668
Internal energy at 0 K (Hartree): -263.278851
Internal energy at 298.15 K (Hartree): -263.273589
Enthalpy at 298.15 K (Hartree): -263.272645
Free energy at 298.15 K (Hartree): -263.306835
Heat capacity at 298.15 K (cal/mol K): 17.972
Atomization energy at 0 K (kcal/mol): -848.338202226
Atomization energy at 298.15 K (kcal/mol): -853.034479582
Atomization enthalpy at 298.15 K (kcal/mol): -857.775937586
Atomization free energy at 298.15 K (kcal/mol): -792.648661003