Molecule SMILES: CC1OC1CC1OC1C
Rotational constants A, B, C (GHz): 3.46378, 0.82798, 0.75759
Dipole moment mu (Debye): 3.4176
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3422
Electronic spatial extent r2 (Bohr^2): 1594.7671
Zero-point vibrational energy (Hartree): 0.179789
Internal energy at 0 K (Hartree): -424.190583
Internal energy at 298.15 K (Hartree): -424.180583
Enthalpy at 298.15 K (Hartree): -424.179639
Free energy at 298.15 K (Hartree): -424.226895
Heat capacity at 298.15 K (cal/mol K): 35.804
Atomization energy at 0 K (kcal/mol): -1964.5706642051
Atomization energy at 298.15 K (kcal/mol): -1976.9595743921
Atomization enthalpy at 298.15 K (kcal/mol): -1988.81447442
Atomization free energy at 298.15 K (kcal/mol): -1824.4748873921