Molecule SMILES: c1c[nH]c2c1OC=NC2
Rotational constants A, B, C (GHz): 3.76063, 1.64628, 1.1531
Dipole moment mu (Debye): 2.8372
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.1964
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 985.7167
Zero-point vibrational energy (Hartree): 0.116587
Internal energy at 0 K (Hartree): -416.848078
Internal energy at 298.15 K (Hartree): -416.841422
Enthalpy at 298.15 K (Hartree): -416.840478
Free energy at 298.15 K (Hartree): -416.879183
Heat capacity at 298.15 K (cal/mol K): 26.148
Atomization energy at 0 K (kcal/mol): -1589.798444063
Atomization energy at 298.15 K (kcal/mol): -1598.953800373
Atomization enthalpy at 298.15 K (kcal/mol): -1607.250724371
Atomization free energy at 298.15 K (kcal/mol): -1486.187923037