Molecule SMILES: COC=NC1CC2NC12
Rotational constants A, B, C (GHz): 3.8387, 0.89472, 0.8566
Dipole moment mu (Debye): 2.5424
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1432.5145
Zero-point vibrational energy (Hartree): 0.158889
Internal energy at 0 K (Hartree): -419.143945
Internal energy at 298.15 K (Hartree): -419.134891
Enthalpy at 298.15 K (Hartree): -419.133947
Free energy at 298.15 K (Hartree): -419.179052
Heat capacity at 298.15 K (cal/mol K): 32.365
Atomization energy at 0 K (kcal/mol): -1774.772409538
Atomization energy at 298.15 K (kcal/mol): -1785.977210242
Atomization enthalpy at 298.15 K (kcal/mol): -1796.64611826
Atomization free energy at 298.15 K (kcal/mol): -1646.931255986