Molecule SMILES: CC1OCCC1OC=O
Rotational constants A, B, C (GHz): 2.71957, 1.16636, 0.94079
Dipole moment mu (Debye): 3.7945
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1278.5218
Zero-point vibrational energy (Hartree): 0.158425
Internal energy at 0 K (Hartree): -460.19414
Internal energy at 298.15 K (Hartree): -460.18499
Enthalpy at 298.15 K (Hartree): -460.184046
Free energy at 298.15 K (Hartree): -460.229502
Heat capacity at 298.15 K (cal/mol K): 32.332
Atomization energy at 0 K (kcal/mol): -1830.4694808691
Atomization energy at 298.15 K (kcal/mol): -1841.6140407091
Atomization enthalpy at 298.15 K (kcal/mol): -1852.2829487271
Atomization free energy at 298.15 K (kcal/mol): -1702.8925086061