Molecule SMILES: C1OC1C1=NC=CC=C1
Rotational constants A, B, C (GHz): 4.45394, 1.15805, 0.97858
Dipole moment mu (Debye): 1.8596
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1177.5501
Zero-point vibrational energy (Hartree): 0.126794
Internal energy at 0 K (Hartree): -400.784876
Internal energy at 298.15 K (Hartree): -400.777814
Enthalpy at 298.15 K (Hartree): -400.77687
Free energy at 298.15 K (Hartree): -400.816867
Heat capacity at 298.15 K (cal/mol K): 26.901
Atomization energy at 0 K (kcal/mol): -1698.742791589
Atomization energy at 298.15 K (kcal/mol): -1708.532559498
Atomization enthalpy at 298.15 K (kcal/mol): -1717.422479501
Atomization free energy at 298.15 K (kcal/mol): -1589.3108695701