Molecule SMILES: CC1NC1C1=NOC=N1
Rotational constants A, B, C (GHz): 3.87987, 1.12889, 1.04187
Dipole moment mu (Debye): 2.1938
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1171.5514
Zero-point vibrational energy (Hartree): 0.125511
Internal energy at 0 K (Hartree): -434.040698
Internal energy at 298.15 K (Hartree): -434.032979
Enthalpy at 298.15 K (Hartree): -434.032035
Free energy at 298.15 K (Hartree): -434.073804
Heat capacity at 298.15 K (cal/mol K): 28.238
Atomization energy at 0 K (kcal/mol): -1561.722436385
Atomization energy at 298.15 K (kcal/mol): -1571.098675863
Atomization enthalpy at 298.15 K (kcal/mol): -1579.988595866
Atomization free energy at 298.15 K (kcal/mol): -1452.373973063