Molecule SMILES: CC(O)C(N)(C#C)C#N
Rotational constants A, B, C (GHz): 1.80641, 1.68414, 1.11826
Dipole moment mu (Debye): 5.0682
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1142.7975
Zero-point vibrational energy (Hartree): 0.133215
Internal energy at 0 K (Hartree): -417.969654
Internal energy at 298.15 K (Hartree): -417.959597
Enthalpy at 298.15 K (Hartree): -417.958653
Free energy at 298.15 K (Hartree): -418.004021
Heat capacity at 298.15 K (cal/mol K): 37.093
Atomization energy at 0 K (kcal/mol): -1665.745858333
Atomization energy at 298.15 K (kcal/mol): -1674.544162022
Atomization enthalpy at 298.15 K (kcal/mol): -1684.02707803
Atomization free energy at 298.15 K (kcal/mol): -1550.811309893