Molecule SMILES: CNC1=CN(C)C(=N)O1
Rotational constants A, B, C (GHz): 3.59744, 1.12567, 0.89033
Dipole moment mu (Debye): 4.0572
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.1678
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1318.7384
Zero-point vibrational energy (Hartree): 0.147491
Internal energy at 0 K (Hartree): -435.279187
Internal energy at 298.15 K (Hartree): -435.269641
Enthalpy at 298.15 K (Hartree): -435.268697
Free energy at 298.15 K (Hartree): -435.314356
Heat capacity at 298.15 K (cal/mol K): 33.76
Atomization energy at 0 K (kcal/mol): -1711.033810372
Atomization energy at 298.15 K (kcal/mol): -1721.040696395
Atomization enthalpy at 298.15 K (kcal/mol): -1731.116608408
Atomization free energy at 298.15 K (kcal/mol): -1589.608936345