Molecule SMILES: Cc1cc(noc1=O)C
Rotational constants A, B, C (GHz): 3.05755, 1.38991, 0.96692
Dipole moment mu (Debye): 5.3391
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0747
HOMO-LUMO gap (Hartree): 0.1844
Electronic spatial extent r2 (Bohr^2): 1185.5194
Zero-point vibrational energy (Hartree): 0.122882
Internal energy at 0 K (Hartree): -437.912525
Internal energy at 298.15 K (Hartree): -437.904081
Enthalpy at 298.15 K (Hartree): -437.903137
Free energy at 298.15 K (Hartree): -437.9456
Heat capacity at 298.15 K (cal/mol K): 30.952
Atomization energy at 0 K (kcal/mol): -1642.1678351671
Atomization energy at 298.15 K (kcal/mol): -1651.0897581291
Atomization enthalpy at 298.15 K (kcal/mol): -1659.9796781321
Atomization free energy at 298.15 K (kcal/mol): -1533.1601092321