Molecule SMILES: O=C1CCC1OC1CC1
Rotational constants A, B, C (GHz): 3.58592, 0.98742, 0.85753
Dipole moment mu (Debye): 2.2412
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1391.5288
Zero-point vibrational energy (Hartree): 0.157606
Internal energy at 0 K (Hartree): -423.004412
Internal energy at 298.15 K (Hartree): -422.995621
Enthalpy at 298.15 K (Hartree): -422.994676
Free energy at 298.15 K (Hartree): -423.038875
Heat capacity at 298.15 K (cal/mol K): 32.458
Atomization energy at 0 K (kcal/mol): -1848.0893060801
Atomization energy at 298.15 K (kcal/mol): -1859.45976916
Atomization enthalpy at 298.15 K (kcal/mol): -1870.128049669
Atomization free energy at 298.15 K (kcal/mol): -1720.204226898