Molecule SMILES: O=CC1CCCOCC1
Rotational constants A, B, C (GHz): 3.17273, 1.05122, 0.85873
Dipole moment mu (Debye): 2.2842
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1361.4211
Zero-point vibrational energy (Hartree): 0.183506
Internal energy at 0 K (Hartree): -424.239963
Internal energy at 298.15 K (Hartree): -424.231099
Enthalpy at 298.15 K (Hartree): -424.230155
Free energy at 298.15 K (Hartree): -424.274089
Heat capacity at 298.15 K (cal/mol K): 33.046
Atomization energy at 0 K (kcal/mol): -1995.5570586251
Atomization energy at 298.15 K (kcal/mol): -2008.658819036
Atomization enthalpy at 298.15 K (kcal/mol): -2020.5137190641
Atomization free energy at 298.15 K (kcal/mol): -1854.0895471381