Molecule SMILES: CC(C)(C=O)C1(C)CO1
Rotational constants A, B, C (GHz): 2.09214, 1.58144, 1.23598
Dipole moment mu (Debye): 2.8461
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1138.7678
Zero-point vibrational energy (Hartree): 0.178322
Internal energy at 0 K (Hartree): -424.222615
Internal energy at 298.15 K (Hartree): -424.212278
Enthalpy at 298.15 K (Hartree): -424.211334
Free energy at 298.15 K (Hartree): -424.257599
Heat capacity at 298.15 K (cal/mol K): 38.145
Atomization energy at 0 K (kcal/mol): -1984.6710324931
Atomization energy at 298.15 K (kcal/mol): -1996.8484721471
Atomization enthalpy at 298.15 K (kcal/mol): -2008.7033721751
Atomization free energy at 298.15 K (kcal/mol): -1843.7419237281