Molecule SMILES: COCCC1(CC1)CO
Rotational constants A, B, C (GHz): 2.58339, 0.82811, 0.70535
Dipole moment mu (Debye): 1.5065
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1705.3019
Zero-point vibrational energy (Hartree): 0.203866
Internal energy at 0 K (Hartree): -425.397022
Internal energy at 298.15 K (Hartree): -425.386273
Enthalpy at 298.15 K (Hartree): -425.385329
Free energy at 298.15 K (Hartree): -425.433832
Heat capacity at 298.15 K (cal/mol K): 38.534
Atomization energy at 0 K (kcal/mol): -2093.770374742
Atomization energy at 298.15 K (kcal/mol): -2107.4663861761
Atomization enthalpy at 298.15 K (kcal/mol): -2120.507278214
Atomization free energy at 298.15 K (kcal/mol): -1940.616135639