Molecule SMILES: CC#CC(=O)N(C)C=N
Rotational constants A, B, C (GHz): 3.95923, 0.82622, 0.68944
Dipole moment mu (Debye): 3.1092
Isotropic polarizability alpha (Bohr^3): 85.97
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1605.5648
Zero-point vibrational energy (Hartree): 0.134145
Internal energy at 0 K (Hartree): -418.016588
Internal energy at 298.15 K (Hartree): -418.006246
Enthalpy at 298.15 K (Hartree): -418.005302
Free energy at 298.15 K (Hartree): -418.053962
Heat capacity at 298.15 K (cal/mol K): 34.508
Atomization energy at 0 K (kcal/mol): -1695.1973657391
Atomization energy at 298.15 K (kcal/mol): -1703.816829363
Atomization enthalpy at 298.15 K (kcal/mol): -1713.299745371
Atomization free energy at 298.15 K (kcal/mol): -1582.1497368621