Molecule SMILES: CC(C)C1CC(CO)O1
Rotational constants A, B, C (GHz): 2.76115, 0.97017, 0.92041
Dipole moment mu (Debye): 2.547
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1441.5808
Zero-point vibrational energy (Hartree): 0.20455
Internal energy at 0 K (Hartree): -425.415704
Internal energy at 298.15 K (Hartree): -425.405491
Enthalpy at 298.15 K (Hartree): -425.404547
Free energy at 298.15 K (Hartree): -425.451362
Heat capacity at 298.15 K (cal/mol K): 37.783
Atomization energy at 0 K (kcal/mol): -2105.4934978801
Atomization energy at 298.15 K (kcal/mol): -2119.5258541381
Atomization enthalpy at 298.15 K (kcal/mol): -2132.566746176
Atomization free energy at 298.15 K (kcal/mol): -1951.6163684091