Molecule SMILES: CCCCO
Rotational constants A, B, C (GHz): 18.74523, 1.96959, 1.86471
Dipole moment mu (Debye): 1.3815
Isotropic polarizability alpha (Bohr^3): 49.63
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3428
Electronic spatial extent r2 (Bohr^2): 669.0122
Zero-point vibrational energy (Hartree): 0.136722
Internal energy at 0 K (Hartree): -233.549368
Internal energy at 298.15 K (Hartree): -233.542485
Enthalpy at 298.15 K (Hartree): -233.54154
Free energy at 298.15 K (Hartree): -233.579515
Heat capacity at 298.15 K (cal/mol K): 23.274
Atomization energy at 0 K (kcal/mol): -1314.613157239
Atomization energy at 298.15 K (kcal/mol): -1323.624813988
Atomization enthalpy at 298.15 K (kcal/mol): -1331.923620513
Atomization free energy at 298.15 K (kcal/mol): -1220.784246505