Molecule SMILES: CC(=O)C1CC1CC=O
Rotational constants A, B, C (GHz): 3.53601, 0.8161, 0.75513
Dipole moment mu (Debye): 4.1923
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1543.5563
Zero-point vibrational energy (Hartree): 0.156272
Internal energy at 0 K (Hartree): -423.048233
Internal energy at 298.15 K (Hartree): -423.038417
Enthalpy at 298.15 K (Hartree): -423.037473
Free energy at 298.15 K (Hartree): -423.084216
Heat capacity at 298.15 K (cal/mol K): 34.464
Atomization energy at 0 K (kcal/mol): -1875.5873779691
Atomization energy at 298.15 K (kcal/mol): -1886.314644324
Atomization enthalpy at 298.15 K (kcal/mol): -1896.983552342
Atomization free energy at 298.15 K (kcal/mol): -1748.6561124671