Molecule SMILES: CNC(=O)C(=N)NC=N
Rotational constants A, B, C (GHz): 4.61879, 0.87708, 0.74055
Dipole moment mu (Debye): 0.816
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1492.8683
Zero-point vibrational energy (Hartree): 0.137308
Internal energy at 0 K (Hartree): -451.378645
Internal energy at 298.15 K (Hartree): -451.369207
Enthalpy at 298.15 K (Hartree): -451.368263
Free energy at 298.15 K (Hartree): -451.413596
Heat capacity at 298.15 K (cal/mol K): 32.96
Atomization energy at 0 K (kcal/mol): -1624.84042915
Atomization energy at 298.15 K (kcal/mol): -1634.025905892
Atomization enthalpy at 298.15 K (kcal/mol): -1643.5088219
Atomization free energy at 298.15 K (kcal/mol): -1509.656132128