Molecule SMILES: CC1(C)CC2OCC12O
Rotational constants A, B, C (GHz): 2.32667, 1.59037, 1.40104
Dipole moment mu (Debye): 0.8289
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1068.9728
Zero-point vibrational energy (Hartree): 0.18081
Internal energy at 0 K (Hartree): -424.195421
Internal energy at 298.15 K (Hartree): -424.186324
Enthalpy at 298.15 K (Hartree): -424.18538
Free energy at 298.15 K (Hartree): -424.228824
Heat capacity at 298.15 K (cal/mol K): 35.622
Atomization energy at 0 K (kcal/mol): -1967.6065527471
Atomization energy at 298.15 K (kcal/mol): -1980.5621035611
Atomization enthalpy at 298.15 K (kcal/mol): -1992.4170035891
Atomization free energy at 298.15 K (kcal/mol): -1825.685352253