Molecule SMILES: C1Cn2c1nc(n2)C=O
Rotational constants A, B, C (GHz): 6.09428, 1.08336, 0.93079
Dipole moment mu (Debye): 6.3628
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0556
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1180.936
Zero-point vibrational energy (Hartree): 0.102758
Internal energy at 0 K (Hartree): -432.858883
Internal energy at 298.15 K (Hartree): -432.851776
Enthalpy at 298.15 K (Hartree): -432.850832
Free energy at 298.15 K (Hartree): -432.890931
Heat capacity at 298.15 K (cal/mol K): 25.492
Atomization energy at 0 K (kcal/mol): -1447.974507464
Atomization energy at 298.15 K (kcal/mol): -1455.957676962
Atomization enthalpy at 298.15 K (kcal/mol): -1463.6616049551
Atomization free energy at 298.15 K (kcal/mol): -1351.3331013921