Molecule SMILES: OC1CNC11COC1=N
Rotational constants A, B, C (GHz): 2.6808, 1.45568, 1.20762
Dipole moment mu (Debye): 1.7086
Isotropic polarizability alpha (Bohr^3): 69.47
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1064.9673
Zero-point vibrational energy (Hartree): 0.136835
Internal energy at 0 K (Hartree): -455.108755
Internal energy at 298.15 K (Hartree): -455.100588
Enthalpy at 298.15 K (Hartree): -455.099644
Free energy at 298.15 K (Hartree): -455.141829
Heat capacity at 298.15 K (cal/mol K): 30.585
Atomization energy at 0 K (kcal/mol): -1616.357134979
Atomization energy at 298.15 K (kcal/mol): -1626.340803169
Atomization enthalpy at 298.15 K (kcal/mol): -1635.823719177
Atomization free energy at 298.15 K (kcal/mol): -1500.35519373