Molecule SMILES: CC(CO)CCCC#C
Rotational constants A, B, C (GHz): 5.35548, 0.50991, 0.48556
Dipole moment mu (Debye): 1.824
Isotropic polarizability alpha (Bohr^3): 88.96
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 2247.9214
Zero-point vibrational energy (Hartree): 0.202541
Internal energy at 0 K (Hartree): -388.260344
Internal energy at 298.15 K (Hartree): -388.248865
Enthalpy at 298.15 K (Hartree): -388.24792
Free energy at 298.15 K (Hartree): -388.297898
Heat capacity at 298.15 K (cal/mol K): 40.864
Atomization energy at 0 K (kcal/mol): -2144.679552403
Atomization energy at 298.15 K (kcal/mol): -2157.9181097761
Atomization enthalpy at 298.15 K (kcal/mol): -2170.958374305
Atomization free energy at 298.15 K (kcal/mol): -1992.248203668