Molecule SMILES: CC#CC(=N)NC=O
Rotational constants A, B, C (GHz): 7.11733, 0.89431, 0.79845
Dipole moment mu (Debye): 5.4332
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1367.0605
Zero-point vibrational energy (Hartree): 0.106083
Internal energy at 0 K (Hartree): -378.728122
Internal energy at 298.15 K (Hartree): -378.719318
Enthalpy at 298.15 K (Hartree): -378.718373
Free energy at 298.15 K (Hartree): -378.763669
Heat capacity at 298.15 K (cal/mol K): 29.172
Atomization energy at 0 K (kcal/mol): -1418.373025407
Atomization energy at 298.15 K (kcal/mol): -1425.291312132
Atomization enthalpy at 298.15 K (kcal/mol): -1432.995240125
Atomization free energy at 298.15 K (kcal/mol): -1326.677017764