Molecule SMILES: CN1C(=N)C2OC2C1=N
Rotational constants A, B, C (GHz): 2.24011, 2.0794, 1.18367
Dipole moment mu (Debye): 2.8057
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1013.8338
Zero-point vibrational energy (Hartree): 0.125573
Internal energy at 0 K (Hartree): -434.064339
Internal energy at 298.15 K (Hartree): -434.05652
Enthalpy at 298.15 K (Hartree): -434.055576
Free energy at 298.15 K (Hartree): -434.096804
Heat capacity at 298.15 K (cal/mol K): 29.251
Atomization energy at 0 K (kcal/mol): -1576.557376654
Atomization energy at 298.15 K (kcal/mol): -1585.870865232
Atomization enthalpy at 298.15 K (kcal/mol): -1594.760785235
Atomization free energy at 298.15 K (kcal/mol): -1466.806680063