Molecule SMILES: CCCC(O)CO
Rotational constants A, B, C (GHz): 6.97654, 1.10194, 1.00752
Dipole moment mu (Debye): 2.3595
Isotropic polarizability alpha (Bohr^3): 64.07
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1181.3562
Zero-point vibrational energy (Hartree): 0.170232
Internal energy at 0 K (Hartree): -348.056615
Internal energy at 298.15 K (Hartree): -348.047732
Enthalpy at 298.15 K (Hartree): -348.046788
Free energy at 298.15 K (Hartree): -348.089986
Heat capacity at 298.15 K (cal/mol K): 31.768
Atomization energy at 0 K (kcal/mol): -1688.2006403891
Atomization energy at 298.15 K (kcal/mol): -1699.512117623
Atomization enthalpy at 298.15 K (kcal/mol): -1710.182280659
Atomization free energy at 298.15 K (kcal/mol): -1564.5135964171