Molecule SMILES: CN=C1C(O)CN1C=N
Rotational constants A, B, C (GHz): 2.29416, 1.41967, 0.91878
Dipole moment mu (Debye): 2.4672
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1259.911
Zero-point vibrational energy (Hartree): 0.147048
Internal energy at 0 K (Hartree): -435.248796
Internal energy at 298.15 K (Hartree): -435.239273
Enthalpy at 298.15 K (Hartree): -435.238329
Free energy at 298.15 K (Hartree): -435.283655
Heat capacity at 298.15 K (cal/mol K): 33.62
Atomization energy at 0 K (kcal/mol): -1691.9631843531
Atomization energy at 298.15 K (kcal/mol): -1701.984503083
Atomization enthalpy at 298.15 K (kcal/mol): -1712.060415096
Atomization free energy at 298.15 K (kcal/mol): -1570.343782536