Molecule SMILES: OCC1C2CCC12O
Rotational constants A, B, C (GHz): 3.36183, 1.55016, 1.29886
Dipole moment mu (Debye): 0.9779
Isotropic polarizability alpha (Bohr^3): 67.44
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 988.1457
Zero-point vibrational energy (Hartree): 0.153393
Internal energy at 0 K (Hartree): -384.896591
Internal energy at 298.15 K (Hartree): -384.888422
Enthalpy at 298.15 K (Hartree): -384.887478
Free energy at 298.15 K (Hartree): -384.929052
Heat capacity at 298.15 K (cal/mol K): 30.89
Atomization energy at 0 K (kcal/mol): -1684.2787091391
Atomization energy at 298.15 K (kcal/mol): -1695.150302564
Atomization enthalpy at 298.15 K (kcal/mol): -1705.226842086
Atomization free energy at 298.15 K (kcal/mol): -1564.264475344