Molecule SMILES: CC#CCCCC(C)O
Rotational constants A, B, C (GHz): 5.09317, 0.46739, 0.44247
Dipole moment mu (Debye): 1.2848
Isotropic polarizability alpha (Bohr^3): 92.25
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 2523.6928
Zero-point vibrational energy (Hartree): 0.202331
Internal energy at 0 K (Hartree): -388.277492
Internal energy at 298.15 K (Hartree): -388.265582
Enthalpy at 298.15 K (Hartree): -388.264638
Free energy at 298.15 K (Hartree): -388.317214
Heat capacity at 298.15 K (cal/mol K): 41.027
Atomization energy at 0 K (kcal/mol): -2155.4400767351
Atomization energy at 298.15 K (kcal/mol): -2168.4081777291
Atomization enthalpy at 298.15 K (kcal/mol): -2181.449069767
Atomization free energy at 298.15 K (kcal/mol): -2004.3691675121