Molecule SMILES: OC1C2N=CN(C=N)C12
Rotational constants A, B, C (GHz): 3.21503, 1.3673, 1.23628
Dipole moment mu (Debye): 2.774
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1043.1556
Zero-point vibrational energy (Hartree): 0.125693
Internal energy at 0 K (Hartree): -434.051286
Internal energy at 298.15 K (Hartree): -434.043436
Enthalpy at 298.15 K (Hartree): -434.042492
Free energy at 298.15 K (Hartree): -434.083949
Heat capacity at 298.15 K (cal/mol K): 29.198
Atomization energy at 0 K (kcal/mol): -1568.366501677
Atomization energy at 298.15 K (kcal/mol): -1577.660537476
Atomization enthalpy at 298.15 K (kcal/mol): -1586.550457479
Atomization free energy at 298.15 K (kcal/mol): -1458.740051868