Molecule SMILES: c1cnn2c1NCC=C2
Rotational constants A, B, C (GHz): 3.80421, 1.66728, 1.17904
Dipole moment mu (Debye): 3.3401
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.1935
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 992.2814
Zero-point vibrational energy (Hartree): 0.128891
Internal energy at 0 K (Hartree): -396.954418
Internal energy at 298.15 K (Hartree): -396.94771
Enthalpy at 298.15 K (Hartree): -396.946766
Free energy at 298.15 K (Hartree): -396.985466
Heat capacity at 298.15 K (cal/mol K): 26.686
Atomization energy at 0 K (kcal/mol): -1644.256812628
Atomization energy at 298.15 K (kcal/mol): -1654.268091214
Atomization enthalpy at 298.15 K (kcal/mol): -1663.158011217
Atomization free energy at 298.15 K (kcal/mol): -1533.872959456