Molecule SMILES: O=C1CCOCC11CO1
Rotational constants A, B, C (GHz): 2.50755, 1.7022, 1.14874
Dipole moment mu (Debye): 2.701
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1053.9486
Zero-point vibrational energy (Hartree): 0.136207
Internal energy at 0 K (Hartree): -458.956021
Internal energy at 298.15 K (Hartree): -458.948263
Enthalpy at 298.15 K (Hartree): -458.947319
Free energy at 298.15 K (Hartree): -458.98858
Heat capacity at 298.15 K (cal/mol K): 29.372
Atomization energy at 0 K (kcal/mol): -1681.3902852121
Atomization energy at 298.15 K (kcal/mol): -1691.631232092
Atomization enthalpy at 298.15 K (kcal/mol): -1701.1141481
Atomization free energy at 298.15 K (kcal/mol): -1565.425366994