Molecule SMILES: CC1OCOCCC1=O
Rotational constants A, B, C (GHz): 2.40899, 1.61917, 1.05632
Dipole moment mu (Debye): 1.9706
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1143.4719
Zero-point vibrational energy (Hartree): 0.159251
Internal energy at 0 K (Hartree): -460.180528
Internal energy at 298.15 K (Hartree): -460.171928
Enthalpy at 298.15 K (Hartree): -460.170984
Free energy at 298.15 K (Hartree): -460.213889
Heat capacity at 298.15 K (cal/mol K): 32.226
Atomization energy at 0 K (kcal/mol): -1821.9278283611
Atomization energy at 298.15 K (kcal/mol): -1833.417518151
Atomization enthalpy at 298.15 K (kcal/mol): -1844.086426169
Atomization free energy at 298.15 K (kcal/mol): -1693.095210589