Molecule SMILES: CCC(C)CCO
Rotational constants A, B, C (GHz): 5.89918, 1.09101, 0.98094
Dipole moment mu (Debye): 1.3242
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3416
Electronic spatial extent r2 (Bohr^2): 1234.4279
Zero-point vibrational energy (Hartree): 0.193096
Internal energy at 0 K (Hartree): -312.124451
Internal energy at 298.15 K (Hartree): -312.11489
Enthalpy at 298.15 K (Hartree): -312.113946
Free energy at 298.15 K (Hartree): -312.158831
Heat capacity at 298.15 K (cal/mol K): 33.666
Atomization energy at 0 K (kcal/mol): -1867.1015737621
Atomization energy at 298.15 K (kcal/mol): -1879.7653328911
Atomization enthalpy at 298.15 K (kcal/mol): -1891.621487937
Atomization free energy at 298.15 K (kcal/mol): -1730.9327482711