Molecule SMILES: Cc1cc(n[nH]c1=O)C
Rotational constants A, B, C (GHz): 3.05942, 1.37099, 0.95788
Dipole moment mu (Debye): 3.2134
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1206.6327
Zero-point vibrational energy (Hartree): 0.136699
Internal energy at 0 K (Hartree): -418.069608
Internal energy at 298.15 K (Hartree): -418.061144
Enthalpy at 298.15 K (Hartree): -418.0602
Free energy at 298.15 K (Hartree): -418.102646
Heat capacity at 298.15 K (cal/mol K): 31.363
Atomization energy at 0 K (kcal/mol): -1728.4678929191
Atomization energy at 298.15 K (kcal/mol): -1738.2658184451
Atomization enthalpy at 298.15 K (kcal/mol): -1747.7487344531
Atomization free energy at 298.15 K (kcal/mol): -1612.6993850181