Molecule SMILES: CN(C)C(=O)C#CC=O
Rotational constants A, B, C (GHz): 3.8732, 0.7322, 0.63463
Dipole moment mu (Debye): 4.3305
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0766
HOMO-LUMO gap (Hartree): 0.1819
Electronic spatial extent r2 (Bohr^2): 1699.8794
Zero-point vibrational energy (Hartree): 0.121139
Internal energy at 0 K (Hartree): -437.882655
Internal energy at 298.15 K (Hartree): -437.872285
Enthalpy at 298.15 K (Hartree): -437.871341
Free energy at 298.15 K (Hartree): -437.919625
Heat capacity at 298.15 K (cal/mol K): 33.808
Atomization energy at 0 K (kcal/mol): -1623.424141337
Atomization energy at 298.15 K (kcal/mol): -1631.137481965
Atomization enthalpy at 298.15 K (kcal/mol): -1640.027401968
Atomization free energy at 298.15 K (kcal/mol): -1516.860562957