Molecule SMILES: CC1(C)CC2(O)COC12
Rotational constants A, B, C (GHz): 2.49961, 1.54614, 1.20531
Dipole moment mu (Debye): 2.3278
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0567
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1122.5467
Zero-point vibrational energy (Hartree): 0.180689
Internal energy at 0 K (Hartree): -424.197891
Internal energy at 298.15 K (Hartree): -424.188731
Enthalpy at 298.15 K (Hartree): -424.187787
Free energy at 298.15 K (Hartree): -424.231217
Heat capacity at 298.15 K (cal/mol K): 35.729
Atomization energy at 0 K (kcal/mol): -1969.1564999771
Atomization energy at 298.15 K (kcal/mol): -1982.0725177241
Atomization enthalpy at 298.15 K (kcal/mol): -1993.9274177521
Atomization free energy at 298.15 K (kcal/mol): -1827.1869812901