Molecule SMILES: CCc1c[nH]c(=O)n1C
Rotational constants A, B, C (GHz): 2.9412, 1.28819, 0.97008
Dipole moment mu (Debye): 3.7821
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.1846
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1241.1884
Zero-point vibrational energy (Hartree): 0.159771
Internal energy at 0 K (Hartree): -419.276941
Internal energy at 298.15 K (Hartree): -419.267524
Enthalpy at 298.15 K (Hartree): -419.266579
Free energy at 298.15 K (Hartree): -419.311294
Heat capacity at 298.15 K (cal/mol K): 34.142
Atomization energy at 0 K (kcal/mol): -1858.2285965021
Atomization energy at 298.15 K (kcal/mol): -1869.205611439
Atomization enthalpy at 298.15 K (kcal/mol): -1879.873891948
Atomization free energy at 298.15 K (kcal/mol): -1729.914301164