Molecule SMILES: C1CN1C1C=CC2NC12
Rotational constants A, B, C (GHz): 3.34472, 1.44352, 1.23471
Dipole moment mu (Debye): 2.2177
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1060.0312
Zero-point vibrational energy (Hartree): 0.16149
Internal energy at 0 K (Hartree): -382.004602
Internal energy at 298.15 K (Hartree): -381.997141
Enthalpy at 298.15 K (Hartree): -381.996197
Free energy at 298.15 K (Hartree): -382.036704
Heat capacity at 298.15 K (cal/mol K): 29.763
Atomization energy at 0 K (kcal/mol): -1824.009275714
Atomization energy at 298.15 K (kcal/mol): -1836.2143257641
Atomization enthalpy at 298.15 K (kcal/mol): -1846.883233782
Atomization free energy at 298.15 K (kcal/mol): -1694.538481289