Molecule SMILES: CCC#CCC(=O)CC
Rotational constants A, B, C (GHz): 4.50707, 0.58118, 0.52868
Dipole moment mu (Debye): 2.1616
Isotropic polarizability alpha (Bohr^3): 89.16
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 2161.4619
Zero-point vibrational energy (Hartree): 0.178578
Internal energy at 0 K (Hartree): -387.095411
Internal energy at 298.15 K (Hartree): -387.08392
Enthalpy at 298.15 K (Hartree): -387.082976
Free energy at 298.15 K (Hartree): -387.136408
Heat capacity at 298.15 K (cal/mol K): 38.613
Atomization energy at 0 K (kcal/mol): -2041.5252304201
Atomization energy at 298.15 K (kcal/mol): -2052.9791521971
Atomization enthalpy at 298.15 K (kcal/mol): -2064.834052225
Atomization free energy at 298.15 K (kcal/mol): -1904.6253569441