Molecule SMILES: NC12C3C(C1O)N3C2=O
Rotational constants A, B, C (GHz): 2.77118, 1.80274, 1.35294
Dipole moment mu (Debye): 4.2597
Isotropic polarizability alpha (Bohr^3): 64.73
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 929.6816
Zero-point vibrational energy (Hartree): 0.112142
Internal energy at 0 K (Hartree): -453.886857
Internal energy at 298.15 K (Hartree): -453.879051
Enthalpy at 298.15 K (Hartree): -453.878106
Free energy at 298.15 K (Hartree): -453.918793
Heat capacity at 298.15 K (cal/mol K): 29.995
Atomization energy at 0 K (kcal/mol): -1477.4567628111
Atomization energy at 298.15 K (kcal/mol): -1485.889856262
Atomization enthalpy at 298.15 K (kcal/mol): -1494.186152751
Atomization free energy at 298.15 K (kcal/mol): -1374.111678092