Molecule SMILES: O=C1COC2CCC2O1
Rotational constants A, B, C (GHz): 3.54443, 1.42398, 1.12546
Dipole moment mu (Debye): 3.9064
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1064.482
Zero-point vibrational energy (Hartree): 0.137368
Internal energy at 0 K (Hartree): -458.981965
Internal energy at 298.15 K (Hartree): -458.974659
Enthalpy at 298.15 K (Hartree): -458.973715
Free energy at 298.15 K (Hartree): -459.01404
Heat capacity at 298.15 K (cal/mol K): 28.116
Atomization energy at 0 K (kcal/mol): -1697.6703787081
Atomization energy at 298.15 K (kcal/mol): -1708.194959656
Atomization enthalpy at 298.15 K (kcal/mol): -1717.6778756641
Atomization free energy at 298.15 K (kcal/mol): -1581.4017461341