Molecule SMILES: OC12C3C4N=C1NC2C34
Rotational constants A, B, C (GHz): 2.82316, 2.2535, 1.8561
Dipole moment mu (Debye): 2.9393
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.1605
Electronic spatial extent r2 (Bohr^2): 784.9116
Zero-point vibrational energy (Hartree): 0.113151
Internal energy at 0 K (Hartree): -416.665052
Internal energy at 298.15 K (Hartree): -416.658808
Enthalpy at 298.15 K (Hartree): -416.657864
Free energy at 298.15 K (Hartree): -416.69512
Heat capacity at 298.15 K (cal/mol K): 26.546
Atomization energy at 0 K (kcal/mol): -1474.947981829
Atomization energy at 298.15 K (kcal/mol): -1484.361871847
Atomization enthalpy at 298.15 K (kcal/mol): -1492.658795845
Atomization free energy at 298.15 K (kcal/mol): -1370.68673397