Molecule SMILES: OC1CCCC2CC1O2
Rotational constants A, B, C (GHz): 2.48807, 1.64591, 1.23911
Dipole moment mu (Debye): 1.964
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1080.7243
Zero-point vibrational energy (Hartree): 0.185392
Internal energy at 0 K (Hartree): -424.22453
Internal energy at 298.15 K (Hartree): -424.216753
Enthalpy at 298.15 K (Hartree): -424.215809
Free energy at 298.15 K (Hartree): -424.256377
Heat capacity at 298.15 K (cal/mol K): 31.866
Atomization energy at 0 K (kcal/mol): -1985.8727122281
Atomization energy at 298.15 K (kcal/mol): -1999.6565749221
Atomization enthalpy at 298.15 K (kcal/mol): -2011.51147495
Atomization free energy at 298.15 K (kcal/mol): -1842.97510773