Molecule SMILES: C1COCOCCC1O
Rotational constants A, B, C (GHz): 2.51292, 1.37603, 0.9989
Dipole moment mu (Debye): 0.9012
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 1220.5914
Zero-point vibrational energy (Hartree): 0.184092
Internal energy at 0 K (Hartree): -461.3544
Internal energy at 298.15 K (Hartree): -461.3457
Enthalpy at 298.15 K (Hartree): -461.344756
Free energy at 298.15 K (Hartree): -461.387498
Heat capacity at 298.15 K (cal/mol K): 33.641
Atomization energy at 0 K (kcal/mol): -1930.6914532951
Atomization energy at 298.15 K (kcal/mol): -1943.8954976731
Atomization enthalpy at 298.15 K (kcal/mol): -1955.7503977011
Atomization free energy at 298.15 K (kcal/mol): -1788.322838884