Molecule SMILES: CC1CC2(COC2)O1
Rotational constants A, B, C (GHz): 5.40632, 1.31186, 1.28388
Dipole moment mu (Debye): 2.559
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1018.1531
Zero-point vibrational energy (Hartree): 0.153099
Internal energy at 0 K (Hartree): -384.906395
Internal energy at 298.15 K (Hartree): -384.898614
Enthalpy at 298.15 K (Hartree): -384.89767
Free energy at 298.15 K (Hartree): -384.939047
Heat capacity at 298.15 K (cal/mol K): 28.701
Atomization energy at 0 K (kcal/mol): -1690.430807375
Atomization energy at 298.15 K (kcal/mol): -1701.5458742921
Atomization enthalpy at 298.15 K (kcal/mol): -1711.622413814
Atomization free energy at 298.15 K (kcal/mol): -1570.5364277991