Molecule SMILES: CCn1c(=O)[nH]c(n1)C
Rotational constants A, B, C (GHz): 2.59328, 1.34348, 0.94382
Dipole moment mu (Debye): 3.0716
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1268.1012
Zero-point vibrational energy (Hartree): 0.148154
Internal energy at 0 K (Hartree): -435.329801
Internal energy at 298.15 K (Hartree): -435.320659
Enthalpy at 298.15 K (Hartree): -435.319714
Free energy at 298.15 K (Hartree): -435.364276
Heat capacity at 298.15 K (cal/mol K): 32.834
Atomization energy at 0 K (kcal/mol): -1742.794550898
Atomization energy at 298.15 K (kcal/mol): -1753.054950557
Atomization enthalpy at 298.15 K (kcal/mol): -1763.130235061
Atomization free energy at 298.15 K (kcal/mol): -1620.934185625