Molecule SMILES: CC1C(O)C2NC2C1=O
Rotational constants A, B, C (GHz): 2.38428, 1.73004, 1.2347
Dipole moment mu (Debye): 2.8039
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1035.9162
Zero-point vibrational energy (Hartree): 0.148504
Internal energy at 0 K (Hartree): -439.08475
Internal energy at 298.15 K (Hartree): -439.076526
Enthalpy at 298.15 K (Hartree): -439.075581
Free energy at 298.15 K (Hartree): -439.117645
Heat capacity at 298.15 K (cal/mol K): 31.627
Atomization energy at 0 K (kcal/mol): -1749.897952778
Atomization energy at 298.15 K (kcal/mol): -1760.735033208
Atomization enthalpy at 298.15 K (kcal/mol): -1770.810317712
Atomization free energy at 298.15 K (kcal/mol): -1627.406313451