Molecule SMILES: N=CN1C(=N)COC1=N
Rotational constants A, B, C (GHz): 2.33015, 1.86242, 1.04193
Dipole moment mu (Debye): 4.0669
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1074.8177
Zero-point vibrational energy (Hartree): 0.114275
Internal energy at 0 K (Hartree): -450.149829
Internal energy at 298.15 K (Hartree): -450.141923
Enthalpy at 298.15 K (Hartree): -450.140979
Free energy at 298.15 K (Hartree): -450.182852
Heat capacity at 298.15 K (cal/mol K): 28.681
Atomization energy at 0 K (kcal/mol): -1481.59894972
Atomization energy at 298.15 K (kcal/mol): -1489.968664762
Atomization enthalpy at 298.15 K (kcal/mol): -1498.26558876
Atomization free energy at 298.15 K (kcal/mol): -1378.575777118