Molecule SMILES: Cc1cnc(nn1)CO
Rotational constants A, B, C (GHz): 4.82241, 1.05244, 0.87325
Dipole moment mu (Debye): 4.1891
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0783
HOMO-LUMO gap (Hartree): 0.1662
Electronic spatial extent r2 (Bohr^2): 1289.9515
Zero-point vibrational energy (Hartree): 0.123976
Internal energy at 0 K (Hartree): -434.081362
Internal energy at 298.15 K (Hartree): -434.07286
Enthalpy at 298.15 K (Hartree): -434.071915
Free energy at 298.15 K (Hartree): -434.115385
Heat capacity at 298.15 K (cal/mol K): 30.135
Atomization energy at 0 K (kcal/mol): -1587.2394623611
Atomization energy at 298.15 K (kcal/mol): -1596.124362292
Atomization enthalpy at 298.15 K (kcal/mol): -1605.013654786
Atomization free energy at 298.15 K (kcal/mol): -1478.466424792