Molecule SMILES: CC1=Cc2cccn2C1
Rotational constants A, B, C (GHz): 4.94936, 1.23433, 1.00022
Dipole moment mu (Debye): 2.2131
Isotropic polarizability alpha (Bohr^3): 90.03
HOMO energy (Hartree): -0.1789
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.1732
Electronic spatial extent r2 (Bohr^2): 1181.5068
Zero-point vibrational energy (Hartree): 0.150109
Internal energy at 0 K (Hartree): -364.868613
Internal energy at 298.15 K (Hartree): -364.861115
Enthalpy at 298.15 K (Hartree): -364.860171
Free energy at 298.15 K (Hartree): -364.900361
Heat capacity at 298.15 K (cal/mol K): 29.511
Atomization energy at 0 K (kcal/mol): -1887.621745571
Atomization energy at 298.15 K (kcal/mol): -1898.9156525531
Atomization enthalpy at 298.15 K (kcal/mol): -1908.991564566
Atomization free energy at 298.15 K (kcal/mol): -1764.922400765