Molecule SMILES: CCCCCC(=O)CO
Rotational constants A, B, C (GHz): 6.84921, 0.46181, 0.44052
Dipole moment mu (Debye): 3.7259
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 2502.1083
Zero-point vibrational energy (Hartree): 0.202086
Internal energy at 0 K (Hartree): -425.445507
Internal energy at 298.15 K (Hartree): -425.433839
Enthalpy at 298.15 K (Hartree): -425.432895
Free energy at 298.15 K (Hartree): -425.484502
Heat capacity at 298.15 K (cal/mol K): 39.872
Atomization energy at 0 K (kcal/mol): -2124.1951486071
Atomization energy at 298.15 K (kcal/mol): -2137.3144792701
Atomization enthalpy at 298.15 K (kcal/mol): -2150.355371308
Atomization free energy at 298.15 K (kcal/mol): -1972.4120166691