Molecule SMILES: C1C2C3COC1C23
Rotational constants A, B, C (GHz): 4.56679, 3.63782, 2.8765
Dipole moment mu (Debye): 1.6076
Isotropic polarizability alpha (Bohr^3): 58.95
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0927
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 548.3764
Zero-point vibrational energy (Hartree): 0.128024
Internal energy at 0 K (Hartree): -308.486338
Internal energy at 298.15 K (Hartree): -308.481329
Enthalpy at 298.15 K (Hartree): -308.480385
Free energy at 298.15 K (Hartree): -308.514774
Heat capacity at 298.15 K (cal/mol K): 20.641
Atomization energy at 0 K (kcal/mol): -1467.707782987
Atomization energy at 298.15 K (kcal/mol): -1477.8966466201
Atomization enthalpy at 298.15 K (kcal/mol): -1486.194825636
Atomization free energy at 298.15 K (kcal/mol): -1367.921929316