Molecule SMILES: COCCC1(CCC1)O
Rotational constants A, B, C (GHz): 3.42986, 0.76623, 0.72161
Dipole moment mu (Debye): 1.7504
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1698.2552
Zero-point vibrational energy (Hartree): 0.20372
Internal energy at 0 K (Hartree): -425.404152
Internal energy at 298.15 K (Hartree): -425.393671
Enthalpy at 298.15 K (Hartree): -425.392727
Free energy at 298.15 K (Hartree): -425.440265
Heat capacity at 298.15 K (cal/mol K): 38.07
Atomization energy at 0 K (kcal/mol): -2098.2445139121
Atomization energy at 298.15 K (kcal/mol): -2112.108697758
Atomization enthalpy at 298.15 K (kcal/mol): -2125.149589796
Atomization free energy at 298.15 K (kcal/mol): -1944.652901036