Molecule SMILES: CC1=COC(=N)N1
Rotational constants A, B, C (GHz): 7.01377, 2.14767, 1.66123
Dipole moment mu (Debye): 3.7223
Isotropic polarizability alpha (Bohr^3): 57.33
HOMO energy (Hartree): -0.1893
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 720.44
Zero-point vibrational energy (Hartree): 0.102362
Internal energy at 0 K (Hartree): -340.665581
Internal energy at 298.15 K (Hartree): -340.658927
Enthalpy at 298.15 K (Hartree): -340.657983
Free energy at 298.15 K (Hartree): -340.695967
Heat capacity at 298.15 K (cal/mol K): 24.234
Atomization energy at 0 K (kcal/mol): -1282.976035986
Atomization energy at 298.15 K (kcal/mol): -1290.354286808
Atomization enthalpy at 298.15 K (kcal/mol): -1297.466473814
Atomization free energy at 298.15 K (kcal/mol): -1197.168572799