Molecule SMILES: O=C1C2COC1CCC2
Rotational constants A, B, C (GHz): 2.15259, 1.81099, 1.75013
Dipole moment mu (Debye): 2.4466
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 949.3797
Zero-point vibrational energy (Hartree): 0.162261
Internal energy at 0 K (Hartree): -423.060967
Internal energy at 298.15 K (Hartree): -423.05371
Enthalpy at 298.15 K (Hartree): -423.052766
Free energy at 298.15 K (Hartree): -423.09247
Heat capacity at 298.15 K (cal/mol K): 29.071
Atomization energy at 0 K (kcal/mol): -1883.5780775751
Atomization energy at 298.15 K (kcal/mol): -1895.911139461
Atomization enthalpy at 298.15 K (kcal/mol): -1906.580047479
Atomization free energy at 298.15 K (kcal/mol): -1753.835571753