Molecule SMILES: c1c[nH]c(=O)nc1
Rotational constants A, B, C (GHz): 5.85008, 2.92013, 1.94784
Dipole moment mu (Debye): 5.7625
Isotropic polarizability alpha (Bohr^3): 54.88
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.1806
Electronic spatial extent r2 (Bohr^2): 598.3612
Zero-point vibrational energy (Hartree): 0.081719
Internal energy at 0 K (Hartree): -339.498757
Internal energy at 298.15 K (Hartree): -339.49358
Enthalpy at 298.15 K (Hartree): -339.492636
Free energy at 298.15 K (Hartree): -339.527754
Heat capacity at 298.15 K (cal/mol K): 19.314
Atomization energy at 0 K (kcal/mol): -1178.635094484
Atomization energy at 298.15 K (kcal/mol): -1185.163070611
Atomization enthalpy at 298.15 K (kcal/mol): -1191.089265607
Atomization free energy at 298.15 K (kcal/mol): -1105.326983068