Molecule SMILES: CC1(COCCOC1)O
Rotational constants A, B, C (GHz): 2.58255, 1.45066, 1.19279
Dipole moment mu (Debye): 2.6669
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1135.4577
Zero-point vibrational energy (Hartree): 0.182728
Internal energy at 0 K (Hartree): -461.355094
Internal energy at 298.15 K (Hartree): -461.346184
Enthalpy at 298.15 K (Hartree): -461.34524
Free energy at 298.15 K (Hartree): -461.388064
Heat capacity at 298.15 K (cal/mol K): 34.787
Atomization energy at 0 K (kcal/mol): -1931.1269445411
Atomization energy at 298.15 K (kcal/mol): -1944.199212029
Atomization enthalpy at 298.15 K (kcal/mol): -1956.054112057
Atomization free energy at 298.15 K (kcal/mol): -1788.678008978