Molecule SMILES: CC1(C)CC2OCC1O2
Rotational constants A, B, C (GHz): 2.7273, 1.62441, 1.46623
Dipole moment mu (Debye): 1.7737
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 1018.719
Zero-point vibrational energy (Hartree): 0.184187
Internal energy at 0 K (Hartree): -424.242204
Internal energy at 298.15 K (Hartree): -424.234303
Enthalpy at 298.15 K (Hartree): -424.233359
Free energy at 298.15 K (Hartree): -424.274047
Heat capacity at 298.15 K (cal/mol K): 32.241
Atomization energy at 0 K (kcal/mol): -1996.9633062941
Atomization energy at 298.15 K (kcal/mol): -2010.6693578721
Atomization enthalpy at 298.15 K (kcal/mol): -2022.5242579001
Atomization free energy at 298.15 K (kcal/mol): -1854.0631917601