Molecule SMILES: C1OC2CCCC1CO2
Rotational constants A, B, C (GHz): 2.15799, 1.95649, 1.70576
Dipole moment mu (Debye): 1.9897
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 961.9159
Zero-point vibrational energy (Hartree): 0.186838
Internal energy at 0 K (Hartree): -424.240144
Internal energy at 298.15 K (Hartree): -424.232806
Enthalpy at 298.15 K (Hartree): -424.231862
Free energy at 298.15 K (Hartree): -424.271663
Heat capacity at 298.15 K (cal/mol K): 29.953
Atomization energy at 0 K (kcal/mol): -1995.6706377541
Atomization energy at 298.15 K (kcal/mol): -2009.7299768991
Atomization enthalpy at 298.15 K (kcal/mol): -2021.584876927
Atomization free energy at 298.15 K (kcal/mol): -1852.5672103041