Molecule SMILES: COC1=CC(=N)ON=N1
Rotational constants A, B, C (GHz): 4.09396, 1.18624, 0.92513
Dipole moment mu (Debye): 3.2059
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0942
HOMO-LUMO gap (Hartree): 0.1463
Electronic spatial extent r2 (Bohr^2): 1189.9362
Zero-point vibrational energy (Hartree): 0.099433
Internal energy at 0 K (Hartree): -469.952215
Internal energy at 298.15 K (Hartree): -469.944132
Enthalpy at 298.15 K (Hartree): -469.943188
Free energy at 298.15 K (Hartree): -469.985421
Heat capacity at 298.15 K (cal/mol K): 28.915
Atomization energy at 0 K (kcal/mol): -1369.8653246891
Atomization energy at 298.15 K (kcal/mol): -1377.235417894
Atomization enthalpy at 298.15 K (kcal/mol): -1384.939345887
Atomization free energy at 298.15 K (kcal/mol): -1273.694550367