Molecule SMILES: O=C1CC2C3NC3C2N1
Rotational constants A, B, C (GHz): 3.46306, 1.4749, 1.39584
Dipole moment mu (Debye): 5.2228
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0438
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 967.5439
Zero-point vibrational energy (Hartree): 0.139252
Internal energy at 0 K (Hartree): -418.0046
Internal energy at 298.15 K (Hartree): -417.9978
Enthalpy at 298.15 K (Hartree): -417.996856
Free energy at 298.15 K (Hartree): -418.03589
Heat capacity at 298.15 K (cal/mol K): 27.59
Atomization energy at 0 K (kcal/mol): -1687.674787847
Atomization energy at 298.15 K (kcal/mol): -1698.516888349
Atomization enthalpy at 298.15 K (kcal/mol): -1707.999804357
Atomization free energy at 298.15 K (kcal/mol): -1570.8093942141