Molecule SMILES: O=C1OC2CCCCC12
Rotational constants A, B, C (GHz): 2.71795, 1.53133, 1.20379
Dipole moment mu (Debye): 4.2162
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1077.1231
Zero-point vibrational energy (Hartree): 0.162433
Internal energy at 0 K (Hartree): -423.077592
Internal energy at 298.15 K (Hartree): -423.070065
Enthalpy at 298.15 K (Hartree): -423.069121
Free energy at 298.15 K (Hartree): -423.110128
Heat capacity at 298.15 K (cal/mol K): 29.18
Atomization energy at 0 K (kcal/mol): -1894.0104147
Atomization energy at 298.15 K (kcal/mol): -1906.174049156
Atomization enthalpy at 298.15 K (kcal/mol): -1916.842957174
Atomization free energy at 298.15 K (kcal/mol): -1764.916125675