Molecule SMILES: CC1OC=NC2CNC12
Rotational constants A, B, C (GHz): 2.53362, 1.84478, 1.25094
Dipole moment mu (Debye): 2.725
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1034.2092
Zero-point vibrational energy (Hartree): 0.162022
Internal energy at 0 K (Hartree): -419.200382
Internal energy at 298.15 K (Hartree): -419.192683
Enthalpy at 298.15 K (Hartree): -419.191739
Free energy at 298.15 K (Hartree): -419.232511
Heat capacity at 298.15 K (cal/mol K): 29.993
Atomization energy at 0 K (kcal/mol): -1810.187134971
Atomization energy at 298.15 K (kcal/mol): -1822.24221037
Atomization enthalpy at 298.15 K (kcal/mol): -1832.911118388
Atomization free energy at 298.15 K (kcal/mol): -1680.477259617