Molecule SMILES: NC1=COC(=N1)C1CN1
Rotational constants A, B, C (GHz): 5.58379, 0.99212, 0.89747
Dipole moment mu (Debye): 2.1808
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.201
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1274.9784
Zero-point vibrational energy (Hartree): 0.126546
Internal energy at 0 K (Hartree): -434.068194
Internal energy at 298.15 K (Hartree): -434.060316
Enthalpy at 298.15 K (Hartree): -434.059372
Free energy at 298.15 K (Hartree): -434.100964
Heat capacity at 298.15 K (cal/mol K): 29.562
Atomization energy at 0 K (kcal/mol): -1578.976423849
Atomization energy at 298.15 K (kcal/mol): -1588.252889396
Atomization enthalpy at 298.15 K (kcal/mol): -1597.142809399
Atomization free energy at 298.15 K (kcal/mol): -1469.417117503