Molecule SMILES: C1C(=O)OC(=N1)C(=N)N
Rotational constants A, B, C (GHz): 4.05089, 1.15696, 0.90586
Dipole moment mu (Debye): 3.2603
Isotropic polarizability alpha (Bohr^3): 65.68
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0598
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 1191.7753
Zero-point vibrational energy (Hartree): 0.101924
Internal energy at 0 K (Hartree): -470.063014
Internal energy at 298.15 K (Hartree): -470.055153
Enthalpy at 298.15 K (Hartree): -470.054209
Free energy at 298.15 K (Hartree): -470.095795
Heat capacity at 298.15 K (cal/mol K): 29.004
Atomization energy at 0 K (kcal/mol): -1439.39269438
Atomization energy at 298.15 K (kcal/mol): -1446.902094583
Atomization enthalpy at 298.15 K (kcal/mol): -1454.606022576
Atomization free energy at 298.15 K (kcal/mol): -1342.955228733