Molecule SMILES: CC(=O)c1nccnn1
Rotational constants A, B, C (GHz): 3.86689, 1.31746, 0.98859
Dipole moment mu (Debye): 2.5891
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0891
HOMO-LUMO gap (Hartree): 0.1613
Electronic spatial extent r2 (Bohr^2): 1120.4782
Zero-point vibrational energy (Hartree): 0.100815
Internal energy at 0 K (Hartree): -432.88822
Internal energy at 298.15 K (Hartree): -432.880497
Enthalpy at 298.15 K (Hartree): -432.879553
Free energy at 298.15 K (Hartree): -432.921393
Heat capacity at 298.15 K (cal/mol K): 27.377
Atomization energy at 0 K (kcal/mol): -1466.383738997
Atomization energy at 298.15 K (kcal/mol): -1473.980362951
Atomization enthalpy at 298.15 K (kcal/mol): -1481.684290944
Atomization free energy at 298.15 K (kcal/mol): -1370.44828055