Molecule SMILES: CC1OC2CCC2O1
Rotational constants A, B, C (GHz): 3.4231, 1.97334, 1.84859
Dipole moment mu (Debye): 1.0565
Isotropic polarizability alpha (Bohr^3): 66.66
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 828.4205
Zero-point vibrational energy (Hartree): 0.154395
Internal energy at 0 K (Hartree): -384.936741
Internal energy at 298.15 K (Hartree): -384.929445
Enthalpy at 298.15 K (Hartree): -384.9285
Free energy at 298.15 K (Hartree): -384.968832
Heat capacity at 298.15 K (cal/mol K): 27.661
Atomization energy at 0 K (kcal/mol): -1709.473195489
Atomization energy at 298.15 K (kcal/mol): -1720.892604271
Atomization enthalpy at 298.15 K (kcal/mol): -1730.968516284
Atomization free energy at 298.15 K (kcal/mol): -1589.226783364