Molecule SMILES: CC1(O)CCCC(O)C1
Rotational constants A, B, C (GHz): 2.36652, 1.3163, 1.05435
Dipole moment mu (Debye): 1.9647
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1260.3636
Zero-point vibrational energy (Hartree): 0.205805
Internal energy at 0 K (Hartree): -425.454197
Internal energy at 298.15 K (Hartree): -425.444694
Enthalpy at 298.15 K (Hartree): -425.44375
Free energy at 298.15 K (Hartree): -425.487493
Heat capacity at 298.15 K (cal/mol K): 37.935
Atomization energy at 0 K (kcal/mol): -2129.6482018171
Atomization energy at 298.15 K (kcal/mol): -2144.1260894651
Atomization enthalpy at 298.15 K (kcal/mol): -2157.166981503
Atomization free energy at 298.15 K (kcal/mol): -1974.2888960881