Molecule SMILES: CCCC(C)CCCO
Rotational constants A, B, C (GHz): 4.58082, 0.47859, 0.45021
Dipole moment mu (Debye): 1.2819
Isotropic polarizability alpha (Bohr^3): 93.96
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3427
Electronic spatial extent r2 (Bohr^2): 2522.7792
Zero-point vibrational energy (Hartree): 0.249968
Internal energy at 0 K (Hartree): -390.701421
Internal energy at 298.15 K (Hartree): -390.689159
Enthalpy at 298.15 K (Hartree): -390.688215
Free energy at 298.15 K (Hartree): -390.74011
Heat capacity at 298.15 K (cal/mol K): 43.366
Atomization energy at 0 K (kcal/mol): -2420.774099768
Atomization energy at 298.15 K (kcal/mol): -2437.0755285701
Atomization enthalpy at 298.15 K (kcal/mol): -2452.488404628
Atomization free energy at 298.15 K (kcal/mol): -2242.3130502041