Molecule SMILES: O=C1CCCC2OC2C1
Rotational constants A, B, C (GHz): 2.4547, 1.58379, 1.09086
Dipole moment mu (Debye): 2.2293
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1116.0994
Zero-point vibrational energy (Hartree): 0.16083
Internal energy at 0 K (Hartree): -423.039503
Internal energy at 298.15 K (Hartree): -423.03168
Enthalpy at 298.15 K (Hartree): -423.030736
Free energy at 298.15 K (Hartree): -423.071977
Heat capacity at 298.15 K (cal/mol K): 30.496
Atomization energy at 0 K (kcal/mol): -1870.1092243991
Atomization energy at 298.15 K (kcal/mol): -1882.0871161911
Atomization enthalpy at 298.15 K (kcal/mol): -1892.756024209
Atomization free energy at 298.15 K (kcal/mol): -1740.976029816