Molecule SMILES: Cn1ccc(c1O)C=O
Rotational constants A, B, C (GHz): 3.44252, 1.22771, 0.91021
Dipole moment mu (Debye): 5.1106
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.1889
Electronic spatial extent r2 (Bohr^2): 1220.1082
Zero-point vibrational energy (Hartree): 0.123834
Internal energy at 0 K (Hartree): -437.935603
Internal energy at 298.15 K (Hartree): -437.92682
Enthalpy at 298.15 K (Hartree): -437.925875
Free energy at 298.15 K (Hartree): -437.969583
Heat capacity at 298.15 K (cal/mol K): 31.38
Atomization energy at 0 K (kcal/mol): -1656.6494878691
Atomization energy at 298.15 K (kcal/mol): -1665.3586852801
Atomization enthalpy at 298.15 K (kcal/mol): -1674.247977774
Atomization free energy at 298.15 K (kcal/mol): -1548.209657579