Molecule SMILES: OCC12CC1CC2O
Rotational constants A, B, C (GHz): 2.9978, 1.84094, 1.42144
Dipole moment mu (Debye): 1.4799
Isotropic polarizability alpha (Bohr^3): 67.64
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 929.4321
Zero-point vibrational energy (Hartree): 0.153764
Internal energy at 0 K (Hartree): -384.902729
Internal energy at 298.15 K (Hartree): -384.894687
Enthalpy at 298.15 K (Hartree): -384.893743
Free energy at 298.15 K (Hartree): -384.935152
Heat capacity at 298.15 K (cal/mol K): 30.456
Atomization energy at 0 K (kcal/mol): -1688.1303593811
Atomization energy at 298.15 K (kcal/mol): -1699.081646449
Atomization enthalpy at 298.15 K (kcal/mol): -1709.158185971
Atomization free energy at 298.15 K (kcal/mol): -1568.0922802441