Molecule SMILES: COCCC1(C)CCO1
Rotational constants A, B, C (GHz): 3.45836, 0.77913, 0.73813
Dipole moment mu (Debye): 1.0897
Isotropic polarizability alpha (Bohr^3): 82.95
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1677.6704
Zero-point vibrational energy (Hartree): 0.203678
Internal energy at 0 K (Hartree): -425.403413
Internal energy at 298.15 K (Hartree): -425.392901
Enthalpy at 298.15 K (Hartree): -425.391957
Free energy at 298.15 K (Hartree): -425.439864
Heat capacity at 298.15 K (cal/mol K): 37.474
Atomization energy at 0 K (kcal/mol): -2097.7807847611
Atomization energy at 298.15 K (kcal/mol): -2111.625515828
Atomization enthalpy at 298.15 K (kcal/mol): -2124.666407866
Atomization free energy at 298.15 K (kcal/mol): -1944.401269927