Molecule SMILES: C1OC1C1=NC=CN1
Rotational constants A, B, C (GHz): 6.20861, 1.5013, 1.31023
Dipole moment mu (Debye): 2.4599
Isotropic polarizability alpha (Bohr^3): 64.09
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 901.4091
Zero-point vibrational energy (Hartree): 0.109561
Internal energy at 0 K (Hartree): -378.735095
Internal energy at 298.15 K (Hartree): -378.728637
Enthalpy at 298.15 K (Hartree): -378.727693
Free energy at 298.15 K (Hartree): -378.766074
Heat capacity at 298.15 K (cal/mol K): 24.0
Atomization energy at 0 K (kcal/mol): -1422.748645664
Atomization energy at 298.15 K (kcal/mol): -1431.139068503
Atomization enthalpy at 298.15 K (kcal/mol): -1438.843624005
Atomization free energy at 298.15 K (kcal/mol): -1328.1861769091