Molecule SMILES: CCC(=O)C1CC1(C)C
Rotational constants A, B, C (GHz): 3.16267, 0.90586, 0.86175
Dipole moment mu (Debye): 2.5103
Isotropic polarizability alpha (Bohr^3): 88.29
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1528.7377
Zero-point vibrational energy (Hartree): 0.20301
Internal energy at 0 K (Hartree): -388.319029
Internal energy at 298.15 K (Hartree): -388.308372
Enthalpy at 298.15 K (Hartree): -388.307428
Free energy at 298.15 K (Hartree): -388.354822
Heat capacity at 298.15 K (cal/mol K): 39.244
Atomization energy at 0 K (kcal/mol): -2181.5049180681
Atomization energy at 298.15 K (kcal/mol): -2195.259287839
Atomization enthalpy at 298.15 K (kcal/mol): -2208.300179877
Atomization free energy at 298.15 K (kcal/mol): -2027.968525984