Molecule SMILES: CC(=O)C(CO)C1CC1
Rotational constants A, B, C (GHz): 1.90378, 1.29456, 0.93708
Dipole moment mu (Debye): 1.9353
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1353.0356
Zero-point vibrational energy (Hartree): 0.18029
Internal energy at 0 K (Hartree): -424.227554
Internal energy at 298.15 K (Hartree): -424.217218
Enthalpy at 298.15 K (Hartree): -424.216274
Free energy at 298.15 K (Hartree): -424.263904
Heat capacity at 298.15 K (cal/mol K): 37.075
Atomization energy at 0 K (kcal/mol): -1987.7702994441
Atomization energy at 298.15 K (kcal/mol): -1999.948366607
Atomization enthalpy at 298.15 K (kcal/mol): -2011.803266635
Atomization free energy at 298.15 K (kcal/mol): -1847.6983679731