Molecule SMILES: C1OC1C1CCCCO1
Rotational constants A, B, C (GHz): 3.4832, 1.13696, 0.96788
Dipole moment mu (Debye): 2.2121
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3319
Electronic spatial extent r2 (Bohr^2): 1279.6797
Zero-point vibrational energy (Hartree): 0.184152
Internal energy at 0 K (Hartree): -424.214326
Internal energy at 298.15 K (Hartree): -424.206093
Enthalpy at 298.15 K (Hartree): -424.205149
Free energy at 298.15 K (Hartree): -424.247446
Heat capacity at 298.15 K (cal/mol K): 31.832
Atomization energy at 0 K (kcal/mol): -1979.4696103921
Atomization energy at 298.15 K (kcal/mol): -1992.9673289821
Atomization enthalpy at 298.15 K (kcal/mol): -2004.82222901
Atomization free energy at 298.15 K (kcal/mol): -1837.3708248511