Molecule SMILES: CC1(O)C2NC2C1=O
Rotational constants A, B, C (GHz): 2.68639, 2.35822, 1.76408
Dipole moment mu (Debye): 2.4571
Isotropic polarizability alpha (Bohr^3): 61.55
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 797.5284
Zero-point vibrational energy (Hartree): 0.1172
Internal energy at 0 K (Hartree): -399.761991
Internal energy at 298.15 K (Hartree): -399.754306
Enthalpy at 298.15 K (Hartree): -399.753361
Free energy at 298.15 K (Hartree): -399.793618
Heat capacity at 298.15 K (cal/mol K): 28.743
Atomization energy at 0 K (kcal/mol): -1451.5544463091
Atomization energy at 298.15 K (kcal/mol): -1460.063468349
Atomization enthalpy at 298.15 K (kcal/mol): -1468.360392347
Atomization free energy at 298.15 K (kcal/mol): -1350.765205747