Molecule SMILES: CC(O)CC1CC1(C)C
Rotational constants A, B, C (GHz): 3.28864, 0.7856, 0.73178
Dipole moment mu (Debye): 1.4017
Isotropic polarizability alpha (Bohr^3): 90.11
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1720.3506
Zero-point vibrational energy (Hartree): 0.225976
Internal energy at 0 K (Hartree): -389.489886
Internal energy at 298.15 K (Hartree): -389.478593
Enthalpy at 298.15 K (Hartree): -389.477648
Free energy at 298.15 K (Hartree): -389.526553
Heat capacity at 298.15 K (cal/mol K): 41.976
Atomization energy at 0 K (kcal/mol): -2288.3766033671
Atomization energy at 298.15 K (kcal/mol): -2303.508982902
Atomization enthalpy at 298.15 K (kcal/mol): -2317.735239441
Atomization free energy at 298.15 K (kcal/mol): -2122.017692377