Molecule SMILES: N=C1CN=C(NC=O)N1
Rotational constants A, B, C (GHz): 3.48169, 1.20381, 0.8995
Dipole moment mu (Debye): 3.5219
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1211.2765
Zero-point vibrational energy (Hartree): 0.114837
Internal energy at 0 K (Hartree): -450.186033
Internal energy at 298.15 K (Hartree): -450.178251
Enthalpy at 298.15 K (Hartree): -450.177306
Free energy at 298.15 K (Hartree): -450.218791
Heat capacity at 298.15 K (cal/mol K): 28.706
Atomization energy at 0 K (kcal/mol): -1504.317285556
Atomization energy at 298.15 K (kcal/mol): -1512.764811714
Atomization enthalpy at 298.15 K (kcal/mol): -1521.061108203
Atomization free energy at 298.15 K (kcal/mol): -1401.127823069