Molecule SMILES: CCCC(C)CC(C)O
Rotational constants A, B, C (GHz): 3.38655, 0.60564, 0.58626
Dipole moment mu (Debye): 1.3672
Isotropic polarizability alpha (Bohr^3): 93.73
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.333
Electronic spatial extent r2 (Bohr^2): 2112.9646
Zero-point vibrational energy (Hartree): 0.249275
Internal energy at 0 K (Hartree): -390.708128
Internal energy at 298.15 K (Hartree): -390.695881
Enthalpy at 298.15 K (Hartree): -390.694937
Free energy at 298.15 K (Hartree): -390.746989
Heat capacity at 298.15 K (cal/mol K): 44.093
Atomization energy at 0 K (kcal/mol): -2424.9828026311
Atomization energy at 298.15 K (kcal/mol): -2441.2936440681
Atomization enthalpy at 298.15 K (kcal/mol): -2456.706520126
Atomization free energy at 298.15 K (kcal/mol): -2246.6296846151