Molecule SMILES: CC(C)(CC1CO1)C=O
Rotational constants A, B, C (GHz): 2.74692, 1.00711, 0.91642
Dipole moment mu (Debye): 1.7557
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1379.0981
Zero-point vibrational energy (Hartree): 0.1792
Internal energy at 0 K (Hartree): -424.218513
Internal energy at 298.15 K (Hartree): -424.208327
Enthalpy at 298.15 K (Hartree): -424.207383
Free energy at 298.15 K (Hartree): -424.254229
Heat capacity at 298.15 K (cal/mol K): 36.865
Atomization energy at 0 K (kcal/mol): -1982.096990575
Atomization energy at 298.15 K (kcal/mol): -1994.3691840881
Atomization enthalpy at 298.15 K (kcal/mol): -2006.224084116
Atomization free energy at 298.15 K (kcal/mol): -1841.6272183981