Molecule SMILES: CC(O)C1C2NC2C1=O
Rotational constants A, B, C (GHz): 2.48206, 1.52357, 1.19631
Dipole moment mu (Debye): 4.9438
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1089.9314
Zero-point vibrational energy (Hartree): 0.146873
Internal energy at 0 K (Hartree): -439.05176
Internal energy at 298.15 K (Hartree): -439.043323
Enthalpy at 298.15 K (Hartree): -439.042378
Free energy at 298.15 K (Hartree): -439.084883
Heat capacity at 298.15 K (cal/mol K): 32.153
Atomization energy at 0 K (kcal/mol): -1729.196430868
Atomization energy at 298.15 K (kcal/mol): -1739.899851881
Atomization enthalpy at 298.15 K (kcal/mol): -1749.975136385
Atomization free energy at 298.15 K (kcal/mol): -1606.8478635931