Molecule SMILES: CC1OC2(CC2)C1O
Rotational constants A, B, C (GHz): 3.36944, 1.79261, 1.43558
Dipole moment mu (Debye): 0.434
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 932.8057
Zero-point vibrational energy (Hartree): 0.15231
Internal energy at 0 K (Hartree): -384.907359
Internal energy at 298.15 K (Hartree): -384.899143
Enthalpy at 298.15 K (Hartree): -384.898198
Free energy at 298.15 K (Hartree): -384.940096
Heat capacity at 298.15 K (cal/mol K): 30.956
Atomization energy at 0 K (kcal/mol): -1691.035726051
Atomization energy at 298.15 K (kcal/mol): -1701.877826553
Atomization enthalpy at 298.15 K (kcal/mol): -1711.953738566
Atomization free energy at 298.15 K (kcal/mol): -1571.19468474