Molecule SMILES: C1OC1C1=NC=CC=N1
Rotational constants A, B, C (GHz): 4.6165, 1.19533, 1.01301
Dipole moment mu (Debye): 2.8556
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1134.1548
Zero-point vibrational energy (Hartree): 0.114979
Internal energy at 0 K (Hartree): -416.834023
Internal energy at 298.15 K (Hartree): -416.827055
Enthalpy at 298.15 K (Hartree): -416.826111
Free energy at 298.15 K (Hartree): -416.866022
Heat capacity at 298.15 K (cal/mol K): 25.949
Atomization energy at 0 K (kcal/mol): -1580.978805068
Atomization energy at 298.15 K (kcal/mol): -1589.93837857
Atomization enthalpy at 298.15 K (kcal/mol): -1598.235302568
Atomization free energy at 298.15 K (kcal/mol): -1477.929277088