Molecule SMILES: CC1C2NC2(C=O)C1=O
Rotational constants A, B, C (GHz): 3.11272, 1.31431, 1.01797
Dipole moment mu (Debye): 2.832
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1149.3203
Zero-point vibrational energy (Hartree): 0.122666
Internal energy at 0 K (Hartree): -437.867668
Internal energy at 298.15 K (Hartree): -437.859187
Enthalpy at 298.15 K (Hartree): -437.858243
Free energy at 298.15 K (Hartree): -437.900954
Heat capacity at 298.15 K (cal/mol K): 30.651
Atomization energy at 0 K (kcal/mol): -1614.019663954
Atomization energy at 298.15 K (kcal/mol): -1622.9183690831
Atomization enthalpy at 298.15 K (kcal/mol): -1631.808289086
Atomization free energy at 298.15 K (kcal/mol): -1505.144342418