Molecule SMILES: C1NC1C1=COC=N1
Rotational constants A, B, C (GHz): 6.24431, 1.42218, 1.25356
Dipole moment mu (Debye): 0.9236
Isotropic polarizability alpha (Bohr^3): 62.89
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 933.4275
Zero-point vibrational energy (Hartree): 0.109708
Internal energy at 0 K (Hartree): -378.719602
Internal energy at 298.15 K (Hartree): -378.713176
Enthalpy at 298.15 K (Hartree): -378.712232
Free energy at 298.15 K (Hartree): -378.7508
Heat capacity at 298.15 K (cal/mol K): 23.61
Atomization energy at 0 K (kcal/mol): -1413.026648727
Atomization energy at 298.15 K (kcal/mol): -1421.437151854
Atomization enthalpy at 298.15 K (kcal/mol): -1429.141707356
Atomization free energy at 298.15 K (kcal/mol): -1318.601604443