Molecule SMILES: CC(O)C#CCC#N
Rotational constants A, B, C (GHz): 4.5115, 0.80861, 0.77061
Dipole moment mu (Debye): 2.5281
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1465.7955
Zero-point vibrational energy (Hartree): 0.116722
Internal energy at 0 K (Hartree): -362.642739
Internal energy at 298.15 K (Hartree): -362.633535
Enthalpy at 298.15 K (Hartree): -362.632591
Free energy at 298.15 K (Hartree): -362.678599
Heat capacity at 298.15 K (cal/mol K): 31.269
Atomization energy at 0 K (kcal/mol): -1513.3985958041
Atomization energy at 298.15 K (kcal/mol): -1520.955059182
Atomization enthalpy at 298.15 K (kcal/mol): -1529.252610689
Atomization free energy at 298.15 K (kcal/mol): -1415.521624511