Molecule SMILES: O=C1NC2C3CN3C2=C1
Rotational constants A, B, C (GHz): 4.61024, 1.34483, 1.20133
Dipole moment mu (Debye): 3.6692
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 998.9036
Zero-point vibrational energy (Hartree): 0.115111
Internal energy at 0 K (Hartree): -416.769893
Internal energy at 298.15 K (Hartree): -416.763413
Enthalpy at 298.15 K (Hartree): -416.762469
Free energy at 298.15 K (Hartree): -416.800679
Heat capacity at 298.15 K (cal/mol K): 26.079
Atomization energy at 0 K (kcal/mol): -1540.7366528981
Atomization energy at 298.15 K (kcal/mol): -1550.002450792
Atomization enthalpy at 298.15 K (kcal/mol): -1558.29937479
Atomization free energy at 298.15 K (kcal/mol): -1436.925956501