Molecule SMILES: CCc1cc[nH]c(=O)c1
Rotational constants A, B, C (GHz): 3.24879, 1.12886, 0.89476
Dipole moment mu (Debye): 4.2213
Isotropic polarizability alpha (Bohr^3): 83.21
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 1310.8951
Zero-point vibrational energy (Hartree): 0.149686
Internal energy at 0 K (Hartree): -402.032086
Internal energy at 298.15 K (Hartree): -402.023865
Enthalpy at 298.15 K (Hartree): -402.02292
Free energy at 298.15 K (Hartree): -402.065346
Heat capacity at 298.15 K (cal/mol K): 31.165
Atomization energy at 0 K (kcal/mol): -1853.5266715651
Atomization energy at 298.15 K (kcal/mol): -1864.3662620311
Atomization enthalpy at 298.15 K (kcal/mol): -1874.441546535
Atomization free energy at 298.15 K (kcal/mol): -1731.520096695