Molecule SMILES: OCCC12CC(C1)C2O
Rotational constants A, B, C (GHz): 3.11839, 0.95233, 0.84541
Dipole moment mu (Debye): 2.6721
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1426.6776
Zero-point vibrational energy (Hartree): 0.182023
Internal energy at 0 K (Hartree): -424.168052
Internal energy at 298.15 K (Hartree): -424.158793
Enthalpy at 298.15 K (Hartree): -424.157849
Free energy at 298.15 K (Hartree): -424.202514
Heat capacity at 298.15 K (cal/mol K): 34.999
Atomization energy at 0 K (kcal/mol): -1950.4322589261
Atomization energy at 298.15 K (kcal/mol): -1963.2861532821
Atomization enthalpy at 298.15 K (kcal/mol): -1975.14105331
Atomization free energy at 298.15 K (kcal/mol): -1809.175590463