Molecule SMILES: CCC(C)CC(C)CO
Rotational constants A, B, C (GHz): 2.8684, 0.68048, 0.6408
Dipole moment mu (Debye): 1.3718
Isotropic polarizability alpha (Bohr^3): 93.01
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3407
Electronic spatial extent r2 (Bohr^2): 1951.2006
Zero-point vibrational energy (Hartree): 0.249633
Internal energy at 0 K (Hartree): -390.701269
Internal energy at 298.15 K (Hartree): -390.689087
Enthalpy at 298.15 K (Hartree): -390.688143
Free energy at 298.15 K (Hartree): -390.739308
Heat capacity at 298.15 K (cal/mol K): 44.011
Atomization energy at 0 K (kcal/mol): -2420.6787184001
Atomization energy at 298.15 K (kcal/mol): -2437.0303479221
Atomization enthalpy at 298.15 K (kcal/mol): -2452.44322398
Atomization free energy at 298.15 K (kcal/mol): -2241.8097879861