Molecule SMILES: C1C2C3OC=NCC3N12
Rotational constants A, B, C (GHz): 3.00738, 1.8333, 1.50415
Dipole moment mu (Debye): 1.3376
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 903.9117
Zero-point vibrational energy (Hartree): 0.139379
Internal energy at 0 K (Hartree): -417.963605
Internal energy at 298.15 K (Hartree): -417.95693
Enthalpy at 298.15 K (Hartree): -417.955986
Free energy at 298.15 K (Hartree): -417.994767
Heat capacity at 298.15 K (cal/mol K): 26.541
Atomization energy at 0 K (kcal/mol): -1661.950056392
Atomization energy at 298.15 K (kcal/mol): -1672.870595519
Atomization enthalpy at 298.15 K (kcal/mol): -1682.353511527
Atomization free energy at 298.15 K (kcal/mol): -1545.004341607