Molecule SMILES: C1CC1c2[nH]c(=O)[nH]n2
Rotational constants A, B, C (GHz): 5.43401, 0.97955, 0.88536
Dipole moment mu (Debye): 3.5633
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1282.5381
Zero-point vibrational energy (Hartree): 0.126496
Internal energy at 0 K (Hartree): -434.101988
Internal energy at 298.15 K (Hartree): -434.094104
Enthalpy at 298.15 K (Hartree): -434.09316
Free energy at 298.15 K (Hartree): -434.135382
Heat capacity at 298.15 K (cal/mol K): 29.287
Atomization energy at 0 K (kcal/mol): -1600.182462995
Atomization energy at 298.15 K (kcal/mol): -1609.455163488
Atomization enthalpy at 298.15 K (kcal/mol): -1618.345083491
Atomization free energy at 298.15 K (kcal/mol): -1491.014722265