Molecule SMILES: N=C1OC2C(NC12)C=O
Rotational constants A, B, C (GHz): 5.22583, 1.07254, 0.97162
Dipole moment mu (Debye): 2.7942
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1160.2425
Zero-point vibrational energy (Hartree): 0.112702
Internal energy at 0 K (Hartree): -453.908839
Internal energy at 298.15 K (Hartree): -453.901344
Enthalpy at 298.15 K (Hartree): -453.9004
Free energy at 298.15 K (Hartree): -453.941331
Heat capacity at 298.15 K (cal/mol K): 27.694
Atomization energy at 0 K (kcal/mol): -1491.250665649
Atomization energy at 298.15 K (kcal/mol): -1499.878914399
Atomization enthalpy at 298.15 K (kcal/mol): -1508.175838397
Atomization free energy at 298.15 K (kcal/mol): -1388.254475934