Molecule SMILES: CC(=N)NC(=O)NC=N
Rotational constants A, B, C (GHz): 4.94319, 0.75139, 0.65491
Dipole moment mu (Debye): 3.4561
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1657.7954
Zero-point vibrational energy (Hartree): 0.136021
Internal energy at 0 K (Hartree): -451.383073
Internal energy at 298.15 K (Hartree): -451.373349
Enthalpy at 298.15 K (Hartree): -451.372404
Free energy at 298.15 K (Hartree): -451.418464
Heat capacity at 298.15 K (cal/mol K): 33.976
Atomization energy at 0 K (kcal/mol): -1627.619039002
Atomization energy at 298.15 K (kcal/mol): -1636.62504817
Atomization enthalpy at 298.15 K (kcal/mol): -1646.107336669
Atomization free energy at 298.15 K (kcal/mol): -1512.71084594