Molecule SMILES: CCC(CC)C(C)CO
Rotational constants A, B, C (GHz): 2.18915, 0.9695, 0.7477
Dipole moment mu (Debye): 1.3327
Isotropic polarizability alpha (Bohr^3): 92.2
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.337
Electronic spatial extent r2 (Bohr^2): 1665.7052
Zero-point vibrational energy (Hartree): 0.250016
Internal energy at 0 K (Hartree): -390.69546
Internal energy at 298.15 K (Hartree): -390.683388
Enthalpy at 298.15 K (Hartree): -390.682444
Free energy at 298.15 K (Hartree): -390.733071
Heat capacity at 298.15 K (cal/mol K): 43.954
Atomization energy at 0 K (kcal/mol): -2417.0335186191
Atomization energy at 298.15 K (kcal/mol): -2433.4541741311
Atomization enthalpy at 298.15 K (kcal/mol): -2448.867050189
Atomization free energy at 298.15 K (kcal/mol): -2237.8960143531