Molecule SMILES: OCCC12CCC1CO2
Rotational constants A, B, C (GHz): 3.39661, 0.99864, 0.89306
Dipole moment mu (Debye): 1.0334
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1375.933
Zero-point vibrational energy (Hartree): 0.182092
Internal energy at 0 K (Hartree): -424.189187
Internal energy at 298.15 K (Hartree): -424.180017
Enthalpy at 298.15 K (Hartree): -424.179073
Free energy at 298.15 K (Hartree): -424.22377
Heat capacity at 298.15 K (cal/mol K): 33.959
Atomization energy at 0 K (kcal/mol): -1963.6946616411
Atomization energy at 298.15 K (kcal/mol): -1976.6044042981
Atomization enthalpy at 298.15 K (kcal/mol): -1988.459304326
Atomization free energy at 298.15 K (kcal/mol): -1822.513921767