Molecule SMILES: CC1(C)OC2CC1(O)C2
Rotational constants A, B, C (GHz): 2.18444, 1.83948, 1.56558
Dipole moment mu (Debye): 2.1338
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1005.5971
Zero-point vibrational energy (Hartree): 0.181627
Internal energy at 0 K (Hartree): -424.212745
Internal energy at 298.15 K (Hartree): -424.203971
Enthalpy at 298.15 K (Hartree): -424.203027
Free energy at 298.15 K (Hartree): -424.24529
Heat capacity at 298.15 K (cal/mol K): 35.304
Atomization energy at 0 K (kcal/mol): -1978.4775186631
Atomization energy at 298.15 K (kcal/mol): -1991.6357548841
Atomization enthalpy at 298.15 K (kcal/mol): -2003.490654912
Atomization free energy at 298.15 K (kcal/mol): -1836.017915447