Molecule SMILES: C(=O)C(=N)NC(=N)C#N
Rotational constants A, B, C (GHz): 4.16171, 0.91563, 0.76774
Dipole moment mu (Debye): 0.9809
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): -0.0938
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 1356.3036
Zero-point vibrational energy (Hartree): 0.088842
Internal energy at 0 K (Hartree): -448.941487
Internal energy at 298.15 K (Hartree): -448.932812
Enthalpy at 298.15 K (Hartree): -448.931868
Free energy at 298.15 K (Hartree): -448.976091
Heat capacity at 298.15 K (cal/mol K): 29.8
Atomization energy at 0 K (kcal/mol): -1351.205089556
Atomization energy at 298.15 K (kcal/mol): -1357.315144689
Atomization enthalpy at 298.15 K (kcal/mol): -1364.426076677
Atomization free energy at 298.15 K (kcal/mol): -1262.544970455