Molecule SMILES: CCCC(C)C(=O)CO
Rotational constants A, B, C (GHz): 2.74076, 0.74719, 0.66505
Dipole moment mu (Debye): 3.1033
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1808.2389
Zero-point vibrational energy (Hartree): 0.202758
Internal energy at 0 K (Hartree): -425.454183
Internal energy at 298.15 K (Hartree): -425.442898
Enthalpy at 298.15 K (Hartree): -425.441954
Free energy at 298.15 K (Hartree): -425.49189
Heat capacity at 298.15 K (cal/mol K): 39.804
Atomization energy at 0 K (kcal/mol): -2129.6394166911
Atomization energy at 298.15 K (kcal/mol): -2142.9990833011
Atomization enthalpy at 298.15 K (kcal/mol): -2156.0399753391
Atomization free energy at 298.15 K (kcal/mol): -1977.0480531611