Molecule SMILES: CC1OCCO1
Rotational constants A, B, C (GHz): 7.01872, 3.42197, 2.53081
Dipole moment mu (Debye): 1.0448
Isotropic polarizability alpha (Bohr^3): 49.6
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3439
Electronic spatial extent r2 (Bohr^2): 537.0339
Zero-point vibrational energy (Hartree): 0.120277
Internal energy at 0 K (Hartree): -307.573371
Internal energy at 298.15 K (Hartree): -307.567272
Enthalpy at 298.15 K (Hartree): -307.566327
Free energy at 298.15 K (Hartree): -307.603679
Heat capacity at 298.15 K (cal/mol K): 21.023
Atomization energy at 0 K (kcal/mol): -1289.493971969
Atomization energy at 298.15 K (kcal/mol): -1298.10904303
Atomization enthalpy at 298.15 K (kcal/mol): -1305.814226041
Atomization free energy at 298.15 K (kcal/mol): -1199.753909879