Molecule SMILES: CCC(CC)(CC)CO
Rotational constants A, B, C (GHz): 1.53736, 1.50983, 0.95734
Dipole moment mu (Debye): 1.2614
Isotropic polarizability alpha (Bohr^3): 91.43
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 1437.2163
Zero-point vibrational energy (Hartree): 0.250015
Internal energy at 0 K (Hartree): -390.696549
Internal energy at 298.15 K (Hartree): -390.684492
Enthalpy at 298.15 K (Hartree): -390.683548
Free energy at 298.15 K (Hartree): -390.734374
Heat capacity at 298.15 K (cal/mol K): 44.297
Atomization energy at 0 K (kcal/mol): -2417.7168759201
Atomization energy at 298.15 K (kcal/mol): -2434.1469440671
Atomization enthalpy at 298.15 K (kcal/mol): -2449.559820125
Atomization free energy at 298.15 K (kcal/mol): -2238.7136585801