Molecule SMILES: CC1=CNN=C1C1CO1
Rotational constants A, B, C (GHz): 3.08599, 1.39096, 1.03053
Dipole moment mu (Debye): 2.8074
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1138.7039
Zero-point vibrational energy (Hartree): 0.137221
Internal energy at 0 K (Hartree): -418.008847
Internal energy at 298.15 K (Hartree): -418.000672
Enthalpy at 298.15 K (Hartree): -417.999728
Free energy at 298.15 K (Hartree): -418.041994
Heat capacity at 298.15 K (cal/mol K): 30.148
Atomization energy at 0 K (kcal/mol): -1690.33981857
Atomization energy at 298.15 K (kcal/mol): -1700.319094197
Atomization enthalpy at 298.15 K (kcal/mol): -1709.802010205
Atomization free energy at 298.15 K (kcal/mol): -1574.63970915