Molecule SMILES: CCCCC1(CO)CO1
Rotational constants A, B, C (GHz): 3.32177, 0.71181, 0.65618
Dipole moment mu (Debye): 1.9344
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.346
Electronic spatial extent r2 (Bohr^2): 1825.4535
Zero-point vibrational energy (Hartree): 0.204082
Internal energy at 0 K (Hartree): -425.412008
Internal energy at 298.15 K (Hartree): -425.401465
Enthalpy at 298.15 K (Hartree): -425.400521
Free energy at 298.15 K (Hartree): -425.4485
Heat capacity at 298.15 K (cal/mol K): 38.276
Atomization energy at 0 K (kcal/mol): -2103.1742246161
Atomization energy at 298.15 K (kcal/mol): -2116.9995029041
Atomization enthalpy at 298.15 K (kcal/mol): -2130.0403949421
Atomization free energy at 298.15 K (kcal/mol): -1949.8204376511