Molecule SMILES: CC1CC(C)C(=O)C1=O
Rotational constants A, B, C (GHz): 2.4128, 1.45509, 0.96188
Dipole moment mu (Debye): 4.4144
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.086
HOMO-LUMO gap (Hartree): 0.1425
Electronic spatial extent r2 (Bohr^2): 1239.2562
Zero-point vibrational energy (Hartree): 0.157766
Internal energy at 0 K (Hartree): -423.077279
Internal energy at 298.15 K (Hartree): -423.068033
Enthalpy at 298.15 K (Hartree): -423.067088
Free energy at 298.15 K (Hartree): -423.111429
Heat capacity at 298.15 K (cal/mol K): 33.877
Atomization energy at 0 K (kcal/mol): -1893.814004383
Atomization energy at 298.15 K (kcal/mol): -1904.8989508681
Atomization enthalpy at 298.15 K (kcal/mol): -1915.5672313771
Atomization free energy at 298.15 K (kcal/mol): -1765.7325148841