Molecule SMILES: CC(C=O)C(C)C1CO1
Rotational constants A, B, C (GHz): 2.04911, 1.31275, 0.865
Dipole moment mu (Debye): 2.0298
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1365.1358
Zero-point vibrational energy (Hartree): 0.17913
Internal energy at 0 K (Hartree): -424.216167
Internal energy at 298.15 K (Hartree): -424.205785
Enthalpy at 298.15 K (Hartree): -424.204841
Free energy at 298.15 K (Hartree): -424.25239
Heat capacity at 298.15 K (cal/mol K): 36.787
Atomization energy at 0 K (kcal/mol): -1980.6248544611
Atomization energy at 298.15 K (kcal/mol): -1992.77405621
Atomization enthalpy at 298.15 K (kcal/mol): -2004.628956238
Atomization free energy at 298.15 K (kcal/mol): -1840.473229347