Molecule SMILES: CCc1cc(c[nH]1)C=O
Rotational constants A, B, C (GHz): 5.46533, 0.81633, 0.75177
Dipole moment mu (Debye): 5.075
Isotropic polarizability alpha (Bohr^3): 84.09
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1518.4908
Zero-point vibrational energy (Hartree): 0.148327
Internal energy at 0 K (Hartree): -402.011679
Internal energy at 298.15 K (Hartree): -402.002879
Enthalpy at 298.15 K (Hartree): -402.001935
Free energy at 298.15 K (Hartree): -402.045867
Heat capacity at 298.15 K (cal/mol K): 32.005
Atomization energy at 0 K (kcal/mol): -1840.7210954021
Atomization energy at 298.15 K (kcal/mol): -1851.1973581571
Atomization enthalpy at 298.15 K (kcal/mol): -1861.27327017
Atomization free energy at 298.15 K (kcal/mol): -1719.2968488841