Molecule SMILES: OC1=C(NC=N1)C1CN1
Rotational constants A, B, C (GHz): 3.09678, 1.39849, 1.02401
Dipole moment mu (Debye): 1.8429
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2001
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1120.6191
Zero-point vibrational energy (Hartree): 0.127083
Internal energy at 0 K (Hartree): -434.07508
Internal energy at 298.15 K (Hartree): -434.067291
Enthalpy at 298.15 K (Hartree): -434.066347
Free energy at 298.15 K (Hartree): -434.108108
Heat capacity at 298.15 K (cal/mol K): 29.311
Atomization energy at 0 K (kcal/mol): -1583.297450823
Atomization energy at 298.15 K (kcal/mol): -1592.6297646711
Atomization enthalpy at 298.15 K (kcal/mol): -1601.519684674
Atomization free energy at 298.15 K (kcal/mol): -1473.9000417991