Molecule SMILES: CC(C)C1(O)CC1C=O
Rotational constants A, B, C (GHz): 2.39373, 1.1412, 0.97422
Dipole moment mu (Debye): 4.2247
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1324.9108
Zero-point vibrational energy (Hartree): 0.178833
Internal energy at 0 K (Hartree): -424.228712
Internal energy at 298.15 K (Hartree): -424.218324
Enthalpy at 298.15 K (Hartree): -424.21738
Free energy at 298.15 K (Hartree): -424.263861
Heat capacity at 298.15 K (cal/mol K): 38.267
Atomization energy at 0 K (kcal/mol): -1988.496954866
Atomization energy at 298.15 K (kcal/mol): -2000.642391561
Atomization enthalpy at 298.15 K (kcal/mol): -2012.497291589
Atomization free energy at 298.15 K (kcal/mol): -1847.671385086