Molecule SMILES: Cc1cccc(=O)[nH]1
Rotational constants A, B, C (GHz): 3.62614, 1.93507, 1.27173
Dipole moment mu (Debye): 4.4436
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.1768
Electronic spatial extent r2 (Bohr^2): 918.3309
Zero-point vibrational energy (Hartree): 0.121013
Internal energy at 0 K (Hartree): -362.746621
Internal energy at 298.15 K (Hartree): -362.739691
Enthalpy at 298.15 K (Hartree): -362.738747
Free energy at 298.15 K (Hartree): -362.777708
Heat capacity at 298.15 K (cal/mol K): 26.341
Atomization energy at 0 K (kcal/mol): -1578.5854857421
Atomization energy at 298.15 K (kcal/mol): -1587.5689045861
Atomization enthalpy at 298.15 K (kcal/mol): -1595.866456093
Atomization free energy at 298.15 K (kcal/mol): -1477.7134139921