Molecule SMILES: CCCCC(C)(O)CC
Rotational constants A, B, C (GHz): 3.81027, 0.63485, 0.62261
Dipole moment mu (Debye): 1.3
Isotropic polarizability alpha (Bohr^3): 93.14
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 2018.8609
Zero-point vibrational energy (Hartree): 0.249013
Internal energy at 0 K (Hartree): -390.711392
Internal energy at 298.15 K (Hartree): -390.699263
Enthalpy at 298.15 K (Hartree): -390.698319
Free energy at 298.15 K (Hartree): -390.748829
Heat capacity at 298.15 K (cal/mol K): 44.541
Atomization energy at 0 K (kcal/mol): -2427.0309920071
Atomization energy at 298.15 K (kcal/mol): -2443.4158795061
Atomization enthalpy at 298.15 K (kcal/mol): -2458.828755564
Atomization free energy at 298.15 K (kcal/mol): -2247.7843011751