Molecule SMILES: CCn1cccc1NC
Rotational constants A, B, C (GHz): 1.99112, 1.62681, 0.97331
Dipole moment mu (Debye): 2.2093
Isotropic polarizability alpha (Bohr^3): 86.88
HOMO energy (Hartree): -0.1693
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1279.1456
Zero-point vibrational energy (Hartree): 0.183634
Internal energy at 0 K (Hartree): -383.298827
Internal energy at 298.15 K (Hartree): -383.289361
Enthalpy at 298.15 K (Hartree): -383.288416
Free energy at 298.15 K (Hartree): -383.333354
Heat capacity at 298.15 K (cal/mol K): 35.302
Atomization energy at 0 K (kcal/mol): -2008.2954913251
Atomization energy at 298.15 K (kcal/mol): -2021.019491318
Atomization enthalpy at 298.15 K (kcal/mol): -2032.873763837
Atomization free energy at 298.15 K (kcal/mol): -1866.975444453