Molecule SMILES: CN=CN(C=N)C=O
Rotational constants A, B, C (GHz): 2.93863, 1.44536, 0.97467
Dipole moment mu (Debye): 1.85
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1149.9477
Zero-point vibrational energy (Hartree): 0.118174
Internal energy at 0 K (Hartree): -396.005858
Internal energy at 298.15 K (Hartree): -395.997382
Enthalpy at 298.15 K (Hartree): -395.996438
Free energy at 298.15 K (Hartree): -396.039192
Heat capacity at 298.15 K (cal/mol K): 28.979
Atomization energy at 0 K (kcal/mol): -1443.708073773
Atomization energy at 298.15 K (kcal/mol): -1451.720108685
Atomization enthalpy at 298.15 K (kcal/mol): -1460.017660192
Atomization free energy at 298.15 K (kcal/mol): -1343.629800908