Molecule SMILES: CC1=COC(=N)NC1=N
Rotational constants A, B, C (GHz): 3.18613, 1.42072, 0.98854
Dipole moment mu (Debye): 1.4239
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1148.1488
Zero-point vibrational energy (Hartree): 0.126043
Internal energy at 0 K (Hartree): -434.112942
Internal energy at 298.15 K (Hartree): -434.104888
Enthalpy at 298.15 K (Hartree): -434.103944
Free energy at 298.15 K (Hartree): -434.145674
Heat capacity at 298.15 K (cal/mol K): 30.39
Atomization energy at 0 K (kcal/mol): -1607.056196581
Atomization energy at 298.15 K (kcal/mol): -1616.222220544
Atomization enthalpy at 298.15 K (kcal/mol): -1625.112140547
Atomization free energy at 298.15 K (kcal/mol): -1497.473044893