Molecule SMILES: NC1=C(OC(=N)N1)C=O
Rotational constants A, B, C (GHz): 2.45747, 1.481, 0.92533
Dipole moment mu (Debye): 6.4498
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.1679
Electronic spatial extent r2 (Bohr^2): 1167.873
Zero-point vibrational energy (Hartree): 0.101417
Internal energy at 0 K (Hartree): -470.039981
Internal energy at 298.15 K (Hartree): -470.031851
Enthalpy at 298.15 K (Hartree): -470.030907
Free energy at 298.15 K (Hartree): -470.072691
Heat capacity at 298.15 K (cal/mol K): 30.136
Atomization energy at 0 K (kcal/mol): -1424.939279583
Atomization energy at 298.15 K (kcal/mol): -1432.2798798651
Atomization enthalpy at 298.15 K (kcal/mol): -1439.983807858
Atomization free energy at 298.15 K (kcal/mol): -1328.4572607971