Molecule SMILES: COCC1OC2(C)CC12
Rotational constants A, B, C (GHz): 5.01766, 0.81584, 0.77467
Dipole moment mu (Debye): 1.0372
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1564.5269
Zero-point vibrational energy (Hartree): 0.180537
Internal energy at 0 K (Hartree): -424.176371
Internal energy at 298.15 K (Hartree): -424.166804
Enthalpy at 298.15 K (Hartree): -424.16586
Free energy at 298.15 K (Hartree): -424.211164
Heat capacity at 298.15 K (cal/mol K): 35.064
Atomization energy at 0 K (kcal/mol): -1955.6525062971
Atomization energy at 298.15 K (kcal/mol): -1968.313127881
Atomization enthalpy at 298.15 K (kcal/mol): -1980.168027909
Atomization free energy at 298.15 K (kcal/mol): -1814.603543313