Molecule SMILES: CC(NC=O)C#CC#N
Rotational constants A, B, C (GHz): 3.57763, 0.67944, 0.6083
Dipole moment mu (Debye): 4.2892
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): -0.0523
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1740.4416
Zero-point vibrational energy (Hartree): 0.111401
Internal energy at 0 K (Hartree): -416.820522
Internal energy at 298.15 K (Hartree): -416.81097
Enthalpy at 298.15 K (Hartree): -416.810026
Free energy at 298.15 K (Hartree): -416.856516
Heat capacity at 298.15 K (cal/mol K): 32.524
Atomization energy at 0 K (kcal/mol): -1572.506806059
Atomization energy at 298.15 K (kcal/mol): -1579.844896305
Atomization enthalpy at 298.15 K (kcal/mol): -1588.141820303
Atomization free energy at 298.15 K (kcal/mol): -1471.964176534