Molecule SMILES: CC1CC(C)(O)CC1=O
Rotational constants A, B, C (GHz): 2.59214, 1.23323, 1.0412
Dipole moment mu (Debye): 2.4383
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1253.4292
Zero-point vibrational energy (Hartree): 0.180509
Internal energy at 0 K (Hartree): -424.271164
Internal energy at 298.15 K (Hartree): -424.261557
Enthalpy at 298.15 K (Hartree): -424.260613
Free energy at 298.15 K (Hartree): -424.305319
Heat capacity at 298.15 K (cal/mol K): 36.782
Atomization energy at 0 K (kcal/mol): -2015.1359669341
Atomization energy at 298.15 K (kcal/mol): -2027.771488158
Atomization enthalpy at 298.15 K (kcal/mol): -2039.626388186
Atomization free energy at 298.15 K (kcal/mol): -1873.6866532081