Molecule SMILES: CC#CC(=NC)NC=O
Rotational constants A, B, C (GHz): 2.82691, 0.87645, 0.67462
Dipole moment mu (Debye): 5.9588
Isotropic polarizability alpha (Bohr^3): 86.09
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1634.3986
Zero-point vibrational energy (Hartree): 0.132914
Internal energy at 0 K (Hartree): -418.007002
Internal energy at 298.15 K (Hartree): -417.996287
Enthalpy at 298.15 K (Hartree): -417.995343
Free energy at 298.15 K (Hartree): -418.046011
Heat capacity at 298.15 K (cal/mol K): 35.118
Atomization energy at 0 K (kcal/mol): -1689.182064465
Atomization energy at 298.15 K (kcal/mol): -1697.567467232
Atomization enthalpy at 298.15 K (kcal/mol): -1707.05038324
Atomization free energy at 298.15 K (kcal/mol): -1577.160412803