Molecule SMILES: CC#CCC(=O)CC#N
Rotational constants A, B, C (GHz): 6.51039, 0.59715, 0.55348
Dipole moment mu (Debye): 5.5527
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1922.8639
Zero-point vibrational energy (Hartree): 0.120355
Internal energy at 0 K (Hartree): -400.753741
Internal energy at 298.15 K (Hartree): -400.743269
Enthalpy at 298.15 K (Hartree): -400.742324
Free energy at 298.15 K (Hartree): -400.792403
Heat capacity at 298.15 K (cal/mol K): 34.181
Atomization energy at 0 K (kcal/mol): -1679.2052988741
Atomization energy at 298.15 K (kcal/mol): -1686.8552610931
Atomization enthalpy at 298.15 K (kcal/mol): -1695.744553587
Atomization free energy at 298.15 K (kcal/mol): -1573.959489394