Molecule SMILES: COC12CCC1(O)C2O
Rotational constants A, B, C (GHz): 2.28651, 1.5916, 1.17167
Dipole moment mu (Debye): 2.5971
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1116.9044
Zero-point vibrational energy (Hartree): 0.157544
Internal energy at 0 K (Hartree): -460.108284
Internal energy at 298.15 K (Hartree): -460.099199
Enthalpy at 298.15 K (Hartree): -460.098255
Free energy at 298.15 K (Hartree): -460.141779
Heat capacity at 298.15 K (cal/mol K): 34.409
Atomization energy at 0 K (kcal/mol): -1776.5940681651
Atomization energy at 298.15 K (kcal/mol): -1787.7794160901
Atomization enthalpy at 298.15 K (kcal/mol): -1798.448324108
Atomization free energy at 298.15 K (kcal/mol): -1647.845536599