Molecule SMILES: CC1(O)CC(C)(C1)C=O
Rotational constants A, B, C (GHz): 2.99423, 1.14351, 0.96699
Dipole moment mu (Debye): 3.765
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1293.0266
Zero-point vibrational energy (Hartree): 0.17905
Internal energy at 0 K (Hartree): -424.235584
Internal energy at 298.15 K (Hartree): -424.225567
Enthalpy at 298.15 K (Hartree): -424.224623
Free energy at 298.15 K (Hartree): -424.270099
Heat capacity at 298.15 K (cal/mol K): 37.759
Atomization energy at 0 K (kcal/mol): -1992.8091967141
Atomization energy at 298.15 K (kcal/mol): -2005.1874392481
Atomization enthalpy at 298.15 K (kcal/mol): -2017.042339276
Atomization free energy at 298.15 K (kcal/mol): -1851.585786228