Molecule SMILES: CC(O)C1(C)CC(C)C1
Rotational constants A, B, C (GHz): 2.72196, 0.98081, 0.97623
Dipole moment mu (Debye): 1.469
Isotropic polarizability alpha (Bohr^3): 88.71
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1445.4853
Zero-point vibrational energy (Hartree): 0.226888
Internal energy at 0 K (Hartree): -389.492508
Internal energy at 298.15 K (Hartree): -389.481776
Enthalpy at 298.15 K (Hartree): -389.480831
Free energy at 298.15 K (Hartree): -389.527729
Heat capacity at 298.15 K (cal/mol K): 41.077
Atomization energy at 0 K (kcal/mol): -2290.021931965
Atomization energy at 298.15 K (kcal/mol): -2305.5063440491
Atomization enthalpy at 298.15 K (kcal/mol): -2319.732600588
Atomization free energy at 298.15 K (kcal/mol): -2122.755642961