Molecule SMILES: CC1=CN(C(=O)C1=O)C
Rotational constants A, B, C (GHz): 2.62971, 1.52459, 0.97686
Dipole moment mu (Debye): 5.6043
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0892
HOMO-LUMO gap (Hartree): 0.1408
Electronic spatial extent r2 (Bohr^2): 1173.194
Zero-point vibrational energy (Hartree): 0.123253
Internal energy at 0 K (Hartree): -437.945746
Internal energy at 298.15 K (Hartree): -437.936709
Enthalpy at 298.15 K (Hartree): -437.935765
Free energy at 298.15 K (Hartree): -437.979787
Heat capacity at 298.15 K (cal/mol K): 31.541
Atomization energy at 0 K (kcal/mol): -1663.014311656
Atomization energy at 298.15 K (kcal/mol): -1671.5641217811
Atomization enthalpy at 298.15 K (kcal/mol): -1680.454041784
Atomization free energy at 298.15 K (kcal/mol): -1554.612759415