Molecule SMILES: CC1OCC11OC1(C)C
Rotational constants A, B, C (GHz): 2.67815, 1.32523, 1.07399
Dipole moment mu (Debye): 2.0388
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1226.1753
Zero-point vibrational energy (Hartree): 0.179112
Internal energy at 0 K (Hartree): -424.204607
Internal energy at 298.15 K (Hartree): -424.194686
Enthalpy at 298.15 K (Hartree): -424.193742
Free energy at 298.15 K (Hartree): -424.239105
Heat capacity at 298.15 K (cal/mol K): 36.596
Atomization energy at 0 K (kcal/mol): -1973.3708504211
Atomization energy at 298.15 K (kcal/mol): -1985.8093338191
Atomization enthalpy at 298.15 K (kcal/mol): -1997.664233847
Atomization free energy at 298.15 K (kcal/mol): -1832.1367722821