Molecule SMILES: CC1C2NC1C(=O)C2=O
Rotational constants A, B, C (GHz): 2.86626, 1.49603, 1.2205
Dipole moment mu (Debye): 3.818
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0783
HOMO-LUMO gap (Hartree): 0.1429
Electronic spatial extent r2 (Bohr^2): 1040.3645
Zero-point vibrational energy (Hartree): 0.125188
Internal energy at 0 K (Hartree): -437.879344
Internal energy at 298.15 K (Hartree): -437.87181
Enthalpy at 298.15 K (Hartree): -437.870866
Free energy at 298.15 K (Hartree): -437.911316
Heat capacity at 298.15 K (cal/mol K): 28.742
Atomization energy at 0 K (kcal/mol): -1621.346459038
Atomization energy at 298.15 K (kcal/mol): -1630.83941519
Atomization enthalpy at 298.15 K (kcal/mol): -1639.729335193
Atomization free energy at 298.15 K (kcal/mol): -1511.646590676