Molecule SMILES: C#CCCCCO
Rotational constants A, B, C (GHz): 14.57341, 0.81332, 0.78528
Dipole moment mu (Debye): 1.3944
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1386.747
Zero-point vibrational energy (Hartree): 0.146161
Internal energy at 0 K (Hartree): -309.682996
Internal energy at 298.15 K (Hartree): -309.674188
Enthalpy at 298.15 K (Hartree): -309.673244
Free energy at 298.15 K (Hartree): -309.716593
Heat capacity at 298.15 K (cal/mol K): 30.476
Atomization energy at 0 K (kcal/mol): -1590.769827995
Atomization energy at 298.15 K (kcal/mol): -1600.351890425
Atomization enthalpy at 298.15 K (kcal/mol): -1609.836061451
Atomization free energy at 298.15 K (kcal/mol): -1480.851586501