Molecule SMILES: CC1C(=O)C2NC2C1=O
Rotational constants A, B, C (GHz): 2.27456, 1.75883, 1.28936
Dipole moment mu (Debye): 2.6261
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1006.1735
Zero-point vibrational energy (Hartree): 0.124152
Internal energy at 0 K (Hartree): -437.901531
Internal energy at 298.15 K (Hartree): -437.893535
Enthalpy at 298.15 K (Hartree): -437.89259
Free energy at 298.15 K (Hartree): -437.934305
Heat capacity at 298.15 K (cal/mol K): 29.758
Atomization energy at 0 K (kcal/mol): -1635.269001221
Atomization energy at 298.15 K (kcal/mol): -1644.472048215
Atomization enthalpy at 298.15 K (kcal/mol): -1653.361340709
Atomization free energy at 298.15 K (kcal/mol): -1526.072395077