Molecule SMILES: Cc1cncc(n1)C=O
Rotational constants A, B, C (GHz): 3.61401, 1.20736, 0.91011
Dipole moment mu (Debye): 3.3627
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0841
HOMO-LUMO gap (Hartree): 0.1674
Electronic spatial extent r2 (Bohr^2): 1217.3479
Zero-point vibrational energy (Hartree): 0.113036
Internal energy at 0 K (Hartree): -416.87366
Internal energy at 298.15 K (Hartree): -416.865699
Enthalpy at 298.15 K (Hartree): -416.864755
Free energy at 298.15 K (Hartree): -416.907039
Heat capacity at 298.15 K (cal/mol K): 28.23
Atomization energy at 0 K (kcal/mol): -1605.851379301
Atomization energy at 298.15 K (kcal/mol): -1614.1878363661
Atomization enthalpy at 298.15 K (kcal/mol): -1622.484760364
Atomization free energy at 298.15 K (kcal/mol): -1503.667813741