Molecule SMILES: Cc1c(onc1O)CN
Rotational constants A, B, C (GHz): 2.97223, 1.21613, 0.92111
Dipole moment mu (Debye): 1.8055
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1254.842
Zero-point vibrational energy (Hartree): 0.136182
Internal energy at 0 K (Hartree): -455.143157
Internal energy at 298.15 K (Hartree): -455.134018
Enthalpy at 298.15 K (Hartree): -455.133074
Free energy at 298.15 K (Hartree): -455.177692
Heat capacity at 298.15 K (cal/mol K): 32.79
Atomization energy at 0 K (kcal/mol): -1637.944699597
Atomization energy at 298.15 K (kcal/mol): -1647.3184290391
Atomization enthalpy at 298.15 K (kcal/mol): -1656.8013450471
Atomization free energy at 298.15 K (kcal/mol): -1522.859548997