Molecule SMILES: CC1OC2(C)C1C2(C)C
Rotational constants A, B, C (GHz): 2.4363, 1.38053, 1.1661
Dipole moment mu (Debye): 1.4664
Isotropic polarizability alpha (Bohr^3): 86.77
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1231.1689
Zero-point vibrational energy (Hartree): 0.203058
Internal energy at 0 K (Hartree): -388.271787
Internal energy at 298.15 K (Hartree): -388.261718
Enthalpy at 298.15 K (Hartree): -388.260774
Free energy at 298.15 K (Hartree): -388.305676
Heat capacity at 298.15 K (cal/mol K): 38.689
Atomization energy at 0 K (kcal/mol): -2151.8601378901
Atomization energy at 298.15 K (kcal/mol): -2165.983482953
Atomization enthalpy at 298.15 K (kcal/mol): -2179.024374991
Atomization free energy at 298.15 K (kcal/mol): -1997.12896867