Molecule SMILES: CCC#CC(=O)N(C)C
Rotational constants A, B, C (GHz): 3.36053, 0.75639, 0.62817
Dipole moment mu (Debye): 3.882
Isotropic polarizability alpha (Bohr^3): 89.68
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1817.6748
Zero-point vibrational energy (Hartree): 0.16839
Internal energy at 0 K (Hartree): -403.155457
Internal energy at 298.15 K (Hartree): -403.144303
Enthalpy at 298.15 K (Hartree): -403.143359
Free energy at 298.15 K (Hartree): -403.193523
Heat capacity at 298.15 K (cal/mol K): 37.645
Atomization energy at 0 K (kcal/mol): -1930.6004644901
Atomization energy at 298.15 K (kcal/mol): -1941.376676547
Atomization enthalpy at 298.15 K (kcal/mol): -1952.63858057
Atomization free energy at 298.15 K (kcal/mol): -1798.2387361021