Molecule SMILES: CC1=C(NC(=O)C1=O)C
Rotational constants A, B, C (GHz): 2.32685, 1.6491, 0.97675
Dipole moment mu (Debye): 6.3354
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0838
HOMO-LUMO gap (Hartree): 0.1486
Electronic spatial extent r2 (Bohr^2): 1162.9288
Zero-point vibrational energy (Hartree): 0.122628
Internal energy at 0 K (Hartree): -437.957992
Internal energy at 298.15 K (Hartree): -437.948693
Enthalpy at 298.15 K (Hartree): -437.947749
Free energy at 298.15 K (Hartree): -437.992754
Heat capacity at 298.15 K (cal/mol K): 32.476
Atomization energy at 0 K (kcal/mol): -1670.6987868701
Atomization energy at 298.15 K (kcal/mol): -1679.084189637
Atomization enthalpy at 298.15 K (kcal/mol): -1687.97410964
Atomization free energy at 298.15 K (kcal/mol): -1562.749668618