Molecule SMILES: CCOC1OCCC1O
Rotational constants A, B, C (GHz): 2.46548, 1.18008, 0.93845
Dipole moment mu (Debye): 1.3391
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3421
Electronic spatial extent r2 (Bohr^2): 1348.6889
Zero-point vibrational energy (Hartree): 0.182312
Internal energy at 0 K (Hartree): -461.370613
Internal energy at 298.15 K (Hartree): -461.361019
Enthalpy at 298.15 K (Hartree): -461.360075
Free energy at 298.15 K (Hartree): -461.405921
Heat capacity at 298.15 K (cal/mol K): 34.771
Atomization energy at 0 K (kcal/mol): -1940.8652567121
Atomization energy at 298.15 K (kcal/mol): -1953.508308044
Atomization enthalpy at 298.15 K (kcal/mol): -1965.363208072
Atomization free energy at 298.15 K (kcal/mol): -1799.883437191