Molecule SMILES: CC(C)C(=O)OC1CC1
Rotational constants A, B, C (GHz): 3.62439, 0.88061, 0.80336
Dipole moment mu (Debye): 1.7623
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1538.3695
Zero-point vibrational energy (Hartree): 0.180038
Internal energy at 0 K (Hartree): -424.254142
Internal energy at 298.15 K (Hartree): -424.243878
Enthalpy at 298.15 K (Hartree): -424.242934
Free energy at 298.15 K (Hartree): -424.291094
Heat capacity at 298.15 K (cal/mol K): 36.559
Atomization energy at 0 K (kcal/mol): -2004.4545087361
Atomization energy at 298.15 K (kcal/mol): -2016.677756547
Atomization enthalpy at 298.15 K (kcal/mol): -2028.532656575
Atomization free energy at 298.15 K (kcal/mol): -1864.760337683