Molecule SMILES: NC1=CC(=O)OC(=N)N1
Rotational constants A, B, C (GHz): 2.09774, 1.87167, 0.99015
Dipole moment mu (Debye): 6.3764
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1101.1383
Zero-point vibrational energy (Hartree): 0.10256
Internal energy at 0 K (Hartree): -470.077218
Internal energy at 298.15 K (Hartree): -470.069402
Enthalpy at 298.15 K (Hartree): -470.068458
Free energy at 298.15 K (Hartree): -470.109639
Heat capacity at 298.15 K (cal/mol K): 29.695
Atomization energy at 0 K (kcal/mol): -1448.3058322161
Atomization energy at 298.15 K (kcal/mol): -1455.843470324
Atomization enthalpy at 298.15 K (kcal/mol): -1463.5473983171
Atomization free energy at 298.15 K (kcal/mol): -1351.642463329