Molecule SMILES: CCCC(CCC)O
Rotational constants A, B, C (GHz): 5.58597, 0.71523, 0.6659
Dipole moment mu (Debye): 1.2801
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 1805.1952
Zero-point vibrational energy (Hartree): 0.22136
Internal energy at 0 K (Hartree): -351.421654
Internal energy at 298.15 K (Hartree): -351.410832
Enthalpy at 298.15 K (Hartree): -351.409888
Free energy at 298.15 K (Hartree): -351.457895
Heat capacity at 298.15 K (cal/mol K): 38.569
Atomization energy at 0 K (kcal/mol): -2149.408460227
Atomization energy at 298.15 K (kcal/mol): -2163.9472162481
Atomization enthalpy at 298.15 K (kcal/mol): -2177.5817318
Atomization free energy at 298.15 K (kcal/mol): -1991.909348808