Molecule SMILES: CCC#CCCC1CO1
Rotational constants A, B, C (GHz): 7.93918, 0.44963, 0.44189
Dipole moment mu (Debye): 1.7503
Isotropic polarizability alpha (Bohr^3): 89.71
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 2506.5508
Zero-point vibrational energy (Hartree): 0.180631
Internal energy at 0 K (Hartree): -387.048777
Internal energy at 298.15 K (Hartree): -387.038252
Enthalpy at 298.15 K (Hartree): -387.037307
Free energy at 298.15 K (Hartree): -387.086538
Heat capacity at 298.15 K (cal/mol K): 36.411
Atomization energy at 0 K (kcal/mol): -2012.261975714
Atomization energy at 298.15 K (kcal/mol): -2024.3220711851
Atomization enthalpy at 298.15 K (kcal/mol): -2036.176343704
Atomization free energy at 298.15 K (kcal/mol): -1873.3314831141