Molecule SMILES: CC1=CN(C(=O)C1)C=O
Rotational constants A, B, C (GHz): 3.50404, 1.18507, 0.89534
Dipole moment mu (Debye): 5.8555
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1251.2733
Zero-point vibrational energy (Hartree): 0.123193
Internal energy at 0 K (Hartree): -437.95577
Internal energy at 298.15 K (Hartree): -437.947287
Enthalpy at 298.15 K (Hartree): -437.946343
Free energy at 298.15 K (Hartree): -437.989071
Heat capacity at 298.15 K (cal/mol K): 30.642
Atomization energy at 0 K (kcal/mol): -1669.304461872
Atomization energy at 298.15 K (kcal/mol): -1678.2019119831
Atomization enthalpy at 298.15 K (kcal/mol): -1687.091831986
Atomization free energy at 298.15 K (kcal/mol): -1560.438552971