Molecule SMILES: CC1C(O)C(=N)N1C=O
Rotational constants A, B, C (GHz): 2.52182, 1.42524, 0.99589
Dipole moment mu (Debye): 3.2135
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1171.0029
Zero-point vibrational energy (Hartree): 0.13476
Internal energy at 0 K (Hartree): -455.162663
Internal energy at 298.15 K (Hartree): -455.153341
Enthalpy at 298.15 K (Hartree): -455.152397
Free energy at 298.15 K (Hartree): -455.197173
Heat capacity at 298.15 K (cal/mol K): 32.845
Atomization energy at 0 K (kcal/mol): -1650.1848901511
Atomization energy at 298.15 K (kcal/mol): -1659.443785446
Atomization enthalpy at 298.15 K (kcal/mol): -1668.926701454
Atomization free energy at 298.15 K (kcal/mol): -1535.0840518261