Molecule SMILES: CC#CC(=N)NC(=O)C
Rotational constants A, B, C (GHz): 3.77504, 0.74581, 0.62766
Dipole moment mu (Debye): 5.6315
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1756.0488
Zero-point vibrational energy (Hartree): 0.133532
Internal energy at 0 K (Hartree): -418.02811
Internal energy at 298.15 K (Hartree): -418.01754
Enthalpy at 298.15 K (Hartree): -418.016595
Free energy at 298.15 K (Hartree): -418.066588
Heat capacity at 298.15 K (cal/mol K): 35.096
Atomization energy at 0 K (kcal/mol): -1702.427524437
Atomization energy at 298.15 K (kcal/mol): -1710.903916009
Atomization enthalpy at 298.15 K (kcal/mol): -1720.386204508
Atomization free energy at 298.15 K (kcal/mol): -1590.0726654961