Molecule SMILES: CCC1OCC2C(O)C12
Rotational constants A, B, C (GHz): 2.77849, 1.30443, 1.17256
Dipole moment mu (Debye): 2.0646
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1178.1111
Zero-point vibrational energy (Hartree): 0.183633
Internal energy at 0 K (Hartree): -424.219478
Internal energy at 298.15 K (Hartree): -424.210954
Enthalpy at 298.15 K (Hartree): -424.210009
Free energy at 298.15 K (Hartree): -424.252467
Heat capacity at 298.15 K (cal/mol K): 33.372
Atomization energy at 0 K (kcal/mol): -1982.7025367601
Atomization energy at 298.15 K (kcal/mol): -1996.0176502311
Atomization enthalpy at 298.15 K (kcal/mol): -2007.87192275
Atomization free energy at 298.15 K (kcal/mol): -1840.5215475401