Molecule SMILES: CC1OCCC2C(O)C12
Rotational constants A, B, C (GHz): 2.15613, 1.81251, 1.37122
Dipole moment mu (Debye): 2.3329
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1055.3946
Zero-point vibrational energy (Hartree): 0.18452
Internal energy at 0 K (Hartree): -424.220284
Internal energy at 298.15 K (Hartree): -424.212129
Enthalpy at 298.15 K (Hartree): -424.211184
Free energy at 298.15 K (Hartree): -424.25248
Heat capacity at 298.15 K (cal/mol K): 32.937
Atomization energy at 0 K (kcal/mol): -1983.2083090141
Atomization energy at 298.15 K (kcal/mol): -1996.754973306
Atomization enthalpy at 298.15 K (kcal/mol): -2008.609245825
Atomization free energy at 298.15 K (kcal/mol): -1840.5297051571