Molecule SMILES: CCOCCCC#C
Rotational constants A, B, C (GHz): 10.36537, 0.59298, 0.57085
Dipole moment mu (Debye): 1.4146
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1936.5397
Zero-point vibrational energy (Hartree): 0.173996
Internal energy at 0 K (Hartree): -348.969033
Internal energy at 298.15 K (Hartree): -348.958903
Enthalpy at 298.15 K (Hartree): -348.957959
Free energy at 298.15 K (Hartree): -349.004963
Heat capacity at 298.15 K (cal/mol K): 34.949
Atomization energy at 0 K (kcal/mol): -1866.0699489661
Atomization energy at 298.15 K (kcal/mol): -1877.488730239
Atomization enthalpy at 298.15 K (kcal/mol): -1888.751261771
Atomization free energy at 298.15 K (kcal/mol): -1735.117605792