Molecule SMILES: CC(=O)CC#CCC#N
Rotational constants A, B, C (GHz): 6.225, 0.54263, 0.5101
Dipole moment mu (Debye): 3.9925
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 2064.6781
Zero-point vibrational energy (Hartree): 0.120624
Internal energy at 0 K (Hartree): -400.752971
Internal energy at 298.15 K (Hartree): -400.742614
Enthalpy at 298.15 K (Hartree): -400.74167
Free energy at 298.15 K (Hartree): -400.792698
Heat capacity at 298.15 K (cal/mol K): 34.019
Atomization energy at 0 K (kcal/mol): -1678.7221169441
Atomization energy at 298.15 K (kcal/mol): -1686.444242698
Atomization enthalpy at 298.15 K (kcal/mol): -1695.334162701
Atomization free energy at 298.15 K (kcal/mol): -1574.144604549