Molecule SMILES: Cn1cccc1OC=O
Rotational constants A, B, C (GHz): 3.32496, 1.1725, 0.897
Dipole moment mu (Debye): 3.3084
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1243.9866
Zero-point vibrational energy (Hartree): 0.123997
Internal energy at 0 K (Hartree): -437.935629
Internal energy at 298.15 K (Hartree): -437.927022
Enthalpy at 298.15 K (Hartree): -437.926077
Free energy at 298.15 K (Hartree): -437.96999
Heat capacity at 298.15 K (cal/mol K): 30.222
Atomization energy at 0 K (kcal/mol): -1656.6658031031
Atomization energy at 298.15 K (kcal/mol): -1665.4854420981
Atomization enthalpy at 298.15 K (kcal/mol): -1674.374734592
Atomization free energy at 298.15 K (kcal/mol): -1548.465053742