Molecule SMILES: CCCCCO
Rotational constants A, B, C (GHz): 15.80144, 1.13541, 1.09517
Dipole moment mu (Debye): 1.3185
Isotropic polarizability alpha (Bohr^3): 60.77
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3427
Electronic spatial extent r2 (Bohr^2): 1080.8627
Zero-point vibrational energy (Hartree): 0.16513
Internal energy at 0 K (Hartree): -272.837907
Internal energy at 298.15 K (Hartree): -272.829692
Enthalpy at 298.15 K (Hartree): -272.828748
Free energy at 298.15 K (Hartree): -272.870294
Heat capacity at 298.15 K (cal/mol K): 28.145
Atomization energy at 0 K (kcal/mol): -1591.483305728
Atomization energy at 298.15 K (kcal/mol): -1602.3254062301
Atomization enthalpy at 298.15 K (kcal/mol): -1612.40320077
Atomization free energy at 298.15 K (kcal/mol): -1476.561934977