Molecule SMILES: OC1CCC2COC12
Rotational constants A, B, C (GHz): 3.08668, 2.30319, 1.62002
Dipole moment mu (Debye): 2.6983
Isotropic polarizability alpha (Bohr^3): 65.96
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 832.1933
Zero-point vibrational energy (Hartree): 0.156336
Internal energy at 0 K (Hartree): -384.935219
Internal energy at 298.15 K (Hartree): -384.928421
Enthalpy at 298.15 K (Hartree): -384.927477
Free energy at 298.15 K (Hartree): -384.966083
Heat capacity at 298.15 K (cal/mol K): 27.001
Atomization energy at 0 K (kcal/mol): -1708.5181267911
Atomization energy at 298.15 K (kcal/mol): -1720.2500350551
Atomization enthalpy at 298.15 K (kcal/mol): -1730.326574577
Atomization free energy at 298.15 K (kcal/mol): -1587.5017611231