Molecule SMILES: C1CC1C2COC2
Rotational constants A, B, C (GHz): 7.03588, 1.61663, 1.42384
Dipole moment mu (Debye): 1.929
Isotropic polarizability alpha (Bohr^3): 64.02
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 868.6504
Zero-point vibrational energy (Hartree): 0.149209
Internal energy at 0 K (Hartree): -309.67919
Internal energy at 298.15 K (Hartree): -309.67228
Enthalpy at 298.15 K (Hartree): -309.671335
Free energy at 298.15 K (Hartree): -309.710765
Heat capacity at 298.15 K (cal/mol K): 25.053
Atomization energy at 0 K (kcal/mol): -1588.381528741
Atomization energy at 298.15 K (kcal/mol): -1599.1546032531
Atomization enthalpy at 298.15 K (kcal/mol): -1608.63814677
Atomization free energy at 298.15 K (kcal/mol): -1477.194464049