Molecule SMILES: OC1CC2(C1)OCC2O
Rotational constants A, B, C (GHz): 2.68831, 1.51981, 1.17482
Dipole moment mu (Debye): 2.7833
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0462
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1081.3369
Zero-point vibrational energy (Hartree): 0.158676
Internal energy at 0 K (Hartree): -460.124281
Internal energy at 298.15 K (Hartree): -460.115858
Enthalpy at 298.15 K (Hartree): -460.114914
Free energy at 298.15 K (Hartree): -460.157057
Heat capacity at 298.15 K (cal/mol K): 32.957
Atomization energy at 0 K (kcal/mol): -1786.6323296381
Atomization energy at 298.15 K (kcal/mol): -1798.233088521
Atomization enthalpy at 298.15 K (kcal/mol): -1808.901996539
Atomization free energy at 298.15 K (kcal/mol): -1657.4326191011