Molecule SMILES: OC1CCCC2(CO2)C1
Rotational constants A, B, C (GHz): 2.62928, 1.30981, 0.99226
Dipole moment mu (Debye): 3.0625
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 1235.6326
Zero-point vibrational energy (Hartree): 0.183661
Internal energy at 0 K (Hartree): -424.227958
Internal energy at 298.15 K (Hartree): -424.21955
Enthalpy at 298.15 K (Hartree): -424.218605
Free energy at 298.15 K (Hartree): -424.260653
Heat capacity at 298.15 K (cal/mol K): 33.468
Atomization energy at 0 K (kcal/mol): -1988.0238130801
Atomization energy at 298.15 K (kcal/mol): -2001.4117175951
Atomization enthalpy at 298.15 K (kcal/mol): -2013.265990114
Atomization free energy at 298.15 K (kcal/mol): -1845.658336214