Molecule SMILES: C(C#CC=O)NCC#N
Rotational constants A, B, C (GHz): 7.9739, 0.44727, 0.42613
Dipole moment mu (Debye): 2.4591
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0718
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 2339.1671
Zero-point vibrational energy (Hartree): 0.110544
Internal energy at 0 K (Hartree): -416.773783
Internal energy at 298.15 K (Hartree): -416.763908
Enthalpy at 298.15 K (Hartree): -416.762963
Free energy at 298.15 K (Hartree): -416.810782
Heat capacity at 298.15 K (cal/mol K): 32.039
Atomization energy at 0 K (kcal/mol): -1543.177662908
Atomization energy at 298.15 K (kcal/mol): -1550.313067747
Atomization enthalpy at 298.15 K (kcal/mol): -1558.609364236
Atomization free energy at 298.15 K (kcal/mol): -1443.2656799281