Molecule SMILES: Cc1cccc(=O)cn1
Rotational constants A, B, C (GHz): 3.34985, 1.30836, 0.96311
Dipole moment mu (Debye): 4.0061
Isotropic polarizability alpha (Bohr^3): 86.62
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0805
HOMO-LUMO gap (Hartree): 0.1547
Electronic spatial extent r2 (Bohr^2): 1185.4693
Zero-point vibrational energy (Hartree): 0.12489
Internal energy at 0 K (Hartree): -400.787861
Internal energy at 298.15 K (Hartree): -400.779926
Enthalpy at 298.15 K (Hartree): -400.778982
Free energy at 298.15 K (Hartree): -400.820839
Heat capacity at 298.15 K (cal/mol K): 29.46
Atomization energy at 0 K (kcal/mol): -1700.6159059541
Atomization energy at 298.15 K (kcal/mol): -1709.8578585061
Atomization enthalpy at 298.15 K (kcal/mol): -1718.747778509
Atomization free energy at 298.15 K (kcal/mol): -1591.803335318