Molecule SMILES: CC1=COC(=N)C(O)=N1
Rotational constants A, B, C (GHz): 3.06169, 1.46318, 0.99614
Dipole moment mu (Debye): 2.8393
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.1658
Electronic spatial extent r2 (Bohr^2): 1131.6601
Zero-point vibrational energy (Hartree): 0.113085
Internal energy at 0 K (Hartree): -453.982118
Internal energy at 298.15 K (Hartree): -453.974275
Enthalpy at 298.15 K (Hartree): -453.973331
Free energy at 298.15 K (Hartree): -454.014543
Heat capacity at 298.15 K (cal/mol K): 29.673
Atomization energy at 0 K (kcal/mol): -1537.2338976601
Atomization energy at 298.15 K (kcal/mol): -1545.643773278
Atomization enthalpy at 298.15 K (kcal/mol): -1553.940697276
Atomization free energy at 298.15 K (kcal/mol): -1434.1956648421