Molecule SMILES: O=C1C2CCC1COC2
Rotational constants A, B, C (GHz): 2.19403, 1.80584, 1.72657
Dipole moment mu (Debye): 1.9484
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 947.4017
Zero-point vibrational energy (Hartree): 0.162713
Internal energy at 0 K (Hartree): -423.060467
Internal energy at 298.15 K (Hartree): -423.053279
Enthalpy at 298.15 K (Hartree): -423.052335
Free energy at 298.15 K (Hartree): -423.09196
Heat capacity at 298.15 K (cal/mol K): 28.776
Atomization energy at 0 K (kcal/mol): -1883.2643230751
Atomization energy at 298.15 K (kcal/mol): -1895.640683082
Atomization enthalpy at 298.15 K (kcal/mol): -1906.3095911
Atomization free energy at 298.15 K (kcal/mol): -1753.5155421631