Molecule SMILES: OCC1CC2OC12C=O
Rotational constants A, B, C (GHz): 2.21388, 1.51551, 1.05238
Dipole moment mu (Debye): 4.0815
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1147.9583
Zero-point vibrational energy (Hartree): 0.133588
Internal energy at 0 K (Hartree): -458.920806
Internal energy at 298.15 K (Hartree): -458.911936
Enthalpy at 298.15 K (Hartree): -458.910992
Free energy at 298.15 K (Hartree): -458.954989
Heat capacity at 298.15 K (cal/mol K): 31.698
Atomization energy at 0 K (kcal/mol): -1659.2925557771
Atomization energy at 298.15 K (kcal/mol): -1668.8357126491
Atomization enthalpy at 298.15 K (kcal/mol): -1678.3186286571
Atomization free energy at 298.15 K (kcal/mol): -1544.346712175