Molecule SMILES: O=COC1C2NC1C2=O
Rotational constants A, B, C (GHz): 5.97141, 0.93938, 0.91642
Dipole moment mu (Debye): 2.2882
Isotropic polarizability alpha (Bohr^3): 64.41
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1213.2519
Zero-point vibrational energy (Hartree): 0.100259
Internal energy at 0 K (Hartree): -473.769065
Internal energy at 298.15 K (Hartree): -473.761515
Enthalpy at 298.15 K (Hartree): -473.76057
Free energy at 298.15 K (Hartree): -473.801828
Heat capacity at 298.15 K (cal/mol K): 27.241
Atomization energy at 0 K (kcal/mol): -1415.8121611781
Atomization energy at 298.15 K (kcal/mol): -1423.5173441891
Atomization enthalpy at 298.15 K (kcal/mol): -1431.220644673
Atomization free energy at 298.15 K (kcal/mol): -1319.7235905351