Molecule SMILES: CC(CC=O)C1(C)CO1
Rotational constants A, B, C (GHz): 3.0472, 0.88718, 0.84267
Dipole moment mu (Debye): 2.953
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1465.9619
Zero-point vibrational energy (Hartree): 0.178781
Internal energy at 0 K (Hartree): -424.222966
Internal energy at 298.15 K (Hartree): -424.212587
Enthalpy at 298.15 K (Hartree): -424.211643
Free energy at 298.15 K (Hartree): -424.259142
Heat capacity at 298.15 K (cal/mol K): 37.072
Atomization energy at 0 K (kcal/mol): -1984.8912881521
Atomization energy at 298.15 K (kcal/mol): -1997.042372428
Atomization enthalpy at 298.15 K (kcal/mol): -2008.897272456
Atomization free energy at 298.15 K (kcal/mol): -1844.710170115