Molecule SMILES: C1CC2(C1)COC2=O
Rotational constants A, B, C (GHz): 3.54617, 1.89048, 1.5481
Dipole moment mu (Debye): 4.0619
Isotropic polarizability alpha (Bohr^3): 64.08
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 856.4944
Zero-point vibrational energy (Hartree): 0.131471
Internal energy at 0 K (Hartree): -383.75558
Internal energy at 298.15 K (Hartree): -383.748531
Enthalpy at 298.15 K (Hartree): -383.747587
Free energy at 298.15 K (Hartree): -383.787164
Heat capacity at 298.15 K (cal/mol K): 26.083
Atomization energy at 0 K (kcal/mol): -1596.1356574541
Atomization energy at 298.15 K (kcal/mol): -1605.932955471
Atomization enthalpy at 298.15 K (kcal/mol): -1614.823502983
Atomization free energy at 298.15 K (kcal/mol): -1488.942060038