Molecule SMILES: OCCC12CC1CO2
Rotational constants A, B, C (GHz): 5.18719, 1.13648, 1.05285
Dipole moment mu (Debye): 1.951
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1146.035
Zero-point vibrational energy (Hartree): 0.153288
Internal energy at 0 K (Hartree): -384.889714
Internal energy at 298.15 K (Hartree): -384.881641
Enthalpy at 298.15 K (Hartree): -384.880696
Free energy at 298.15 K (Hartree): -384.922588
Heat capacity at 298.15 K (cal/mol K): 29.827
Atomization energy at 0 K (kcal/mol): -1679.9633297461
Atomization energy at 298.15 K (kcal/mol): -1690.8951640351
Atomization enthalpy at 298.15 K (kcal/mol): -1700.971076048
Atomization free energy at 298.15 K (kcal/mol): -1560.2082571681