Molecule SMILES: CC1C=CC2NC12C
Rotational constants A, B, C (GHz): 2.64043, 2.45903, 1.66307
Dipole moment mu (Debye): 1.5728
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 870.5224
Zero-point vibrational energy (Hartree): 0.166182
Internal energy at 0 K (Hartree): -327.917394
Internal energy at 298.15 K (Hartree): -327.909731
Enthalpy at 298.15 K (Hartree): -327.908787
Free energy at 298.15 K (Hartree): -327.948716
Heat capacity at 298.15 K (cal/mol K): 30.213
Atomization energy at 0 K (kcal/mol): -1821.737693134
Atomization energy at 298.15 K (kcal/mol): -1833.8159863661
Atomization enthalpy at 298.15 K (kcal/mol): -1844.485521893
Atomization free energy at 298.15 K (kcal/mol): -1694.5271861271