Molecule SMILES: C#CCCCO
Rotational constants A, B, C (GHz): 16.26187, 1.32932, 1.25757
Dipole moment mu (Debye): 1.8394
Isotropic polarizability alpha (Bohr^3): 55.5
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 894.418
Zero-point vibrational energy (Hartree): 0.117709
Internal energy at 0 K (Hartree): -270.393902
Internal energy at 298.15 K (Hartree): -270.386433
Enthalpy at 298.15 K (Hartree): -270.385489
Free energy at 298.15 K (Hartree): -270.425267
Heat capacity at 298.15 K (cal/mol K): 25.617
Atomization energy at 0 K (kcal/mol): -1313.551412011
Atomization energy at 298.15 K (kcal/mol): -1321.307423251
Atomization enthalpy at 298.15 K (kcal/mol): -1329.013233771
Atomization free energy at 298.15 K (kcal/mol): -1224.730650606