Molecule SMILES: CCc1cc(=O)cc[nH]1
Rotational constants A, B, C (GHz): 3.2443, 1.13621, 0.89808
Dipole moment mu (Debye): 6.7979
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1306.5569
Zero-point vibrational energy (Hartree): 0.149469
Internal energy at 0 K (Hartree): -402.01794
Internal energy at 298.15 K (Hartree): -402.009558
Enthalpy at 298.15 K (Hartree): -402.008614
Free energy at 298.15 K (Hartree): -402.051389
Heat capacity at 298.15 K (cal/mol K): 31.6
Atomization energy at 0 K (kcal/mol): -1844.6499292511
Atomization energy at 298.15 K (kcal/mol): -1855.3884907681
Atomization enthalpy at 298.15 K (kcal/mol): -1865.464402781
Atomization free energy at 298.15 K (kcal/mol): -1722.761953582