Molecule SMILES: Cn1ccc(c1)CC=O
Rotational constants A, B, C (GHz): 3.90199, 0.8893, 0.7766
Dipole moment mu (Debye): 3.9564
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1468.6473
Zero-point vibrational energy (Hartree): 0.147065
Internal energy at 0 K (Hartree): -401.993438
Internal energy at 298.15 K (Hartree): -401.98427
Enthalpy at 298.15 K (Hartree): -401.983325
Free energy at 298.15 K (Hartree): -402.029487
Heat capacity at 298.15 K (cal/mol K): 32.106
Atomization energy at 0 K (kcal/mol): -1829.2747037331
Atomization energy at 298.15 K (kcal/mol): -1839.520043176
Atomization enthalpy at 298.15 K (kcal/mol): -1849.59532768
Atomization free energy at 298.15 K (kcal/mol): -1709.0182514641