Molecule SMILES: COCC12CC1(C)OC2
Rotational constants A, B, C (GHz): 3.37742, 0.94892, 0.86261
Dipole moment mu (Debye): 2.2364
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1447.7575
Zero-point vibrational energy (Hartree): 0.180338
Internal energy at 0 K (Hartree): -424.175727
Internal energy at 298.15 K (Hartree): -424.166025
Enthalpy at 298.15 K (Hartree): -424.165081
Free energy at 298.15 K (Hartree): -424.210751
Heat capacity at 298.15 K (cal/mol K): 35.3
Atomization energy at 0 K (kcal/mol): -1955.2483905011
Atomization energy at 298.15 K (kcal/mol): -1967.8242983701
Atomization enthalpy at 298.15 K (kcal/mol): -1979.679198398
Atomization free energy at 298.15 K (kcal/mol): -1814.344382096