Molecule SMILES: Cn1cccc1C=O
Rotational constants A, B, C (GHz): 3.40703, 1.93873, 1.24532
Dipole moment mu (Debye): 4.6893
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 925.4437
Zero-point vibrational energy (Hartree): 0.119932
Internal energy at 0 K (Hartree): -362.712795
Internal energy at 298.15 K (Hartree): -362.705464
Enthalpy at 298.15 K (Hartree): -362.70452
Free energy at 298.15 K (Hartree): -362.744516
Heat capacity at 298.15 K (cal/mol K): 26.521
Atomization energy at 0 K (kcal/mol): -1557.3593663081
Atomization energy at 298.15 K (kcal/mol): -1566.0911540431
Atomization enthalpy at 298.15 K (kcal/mol): -1574.38870555
Atomization free energy at 298.15 K (kcal/mol): -1456.885135264