Molecule SMILES: Cc1cc(=O)c(n[nH]1)C
Rotational constants A, B, C (GHz): 3.18942, 1.35153, 0.96052
Dipole moment mu (Debye): 5.2798
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 1206.8393
Zero-point vibrational energy (Hartree): 0.136382
Internal energy at 0 K (Hartree): -418.057155
Internal energy at 298.15 K (Hartree): -418.048505
Enthalpy at 298.15 K (Hartree): -418.047561
Free energy at 298.15 K (Hartree): -418.090528
Heat capacity at 298.15 K (cal/mol K): 31.841
Atomization energy at 0 K (kcal/mol): -1720.6535233421
Atomization energy at 298.15 K (kcal/mol): -1730.334732194
Atomization enthalpy at 298.15 K (kcal/mol): -1739.817648202
Atomization free energy at 298.15 K (kcal/mol): -1605.095230956