Molecule SMILES: Cc1ncc(nn1)C=O
Rotational constants A, B, C (GHz): 5.38602, 1.05348, 0.88595
Dipole moment mu (Debye): 4.0857
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0997
HOMO-LUMO gap (Hartree): 0.1473
Electronic spatial extent r2 (Bohr^2): 1236.8584
Zero-point vibrational energy (Hartree): 0.100051
Internal energy at 0 K (Hartree): -432.885593
Internal energy at 298.15 K (Hartree): -432.877572
Enthalpy at 298.15 K (Hartree): -432.876628
Free energy at 298.15 K (Hartree): -432.919289
Heat capacity at 298.15 K (cal/mol K): 27.775
Atomization energy at 0 K (kcal/mol): -1464.735272854
Atomization energy at 298.15 K (kcal/mol): -1472.144899126
Atomization enthalpy at 298.15 K (kcal/mol): -1479.848827119
Atomization free energy at 298.15 K (kcal/mol): -1369.128001614