Molecule SMILES: CCCCCC#CC=O
Rotational constants A, B, C (GHz): 10.47622, 0.37722, 0.36824
Dipole moment mu (Debye): 4.238
Isotropic polarizability alpha (Bohr^3): 92.76
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0565
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 2881.5372
Zero-point vibrational energy (Hartree): 0.179434
Internal energy at 0 K (Hartree): -387.082557
Internal energy at 298.15 K (Hartree): -387.071301
Enthalpy at 298.15 K (Hartree): -387.070357
Free energy at 298.15 K (Hartree): -387.121839
Heat capacity at 298.15 K (cal/mol K): 37.509
Atomization energy at 0 K (kcal/mol): -2033.4592297341
Atomization energy at 298.15 K (kcal/mol): -2045.0606161261
Atomization enthalpy at 298.15 K (kcal/mol): -2056.915516154
Atomization free energy at 298.15 K (kcal/mol): -1895.4831783231