Molecule SMILES: CNc1cc[nH]n1
Rotational constants A, B, C (GHz): 7.52373, 2.00036, 1.61466
Dipole moment mu (Debye): 1.4579
Isotropic polarizability alpha (Bohr^3): 59.75
HOMO energy (Hartree): -0.19
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 748.1455
Zero-point vibrational energy (Hartree): 0.116058
Internal energy at 0 K (Hartree): -320.770329
Internal energy at 298.15 K (Hartree): -320.763711
Enthalpy at 298.15 K (Hartree): -320.762767
Free energy at 298.15 K (Hartree): -320.800923
Heat capacity at 298.15 K (cal/mol K): 24.025
Atomization energy at 0 K (kcal/mol): -1336.435410223
Atomization energy at 298.15 K (kcal/mol): -1344.724804113
Atomization enthalpy at 298.15 K (kcal/mol): -1352.429987124
Atomization free energy at 298.15 K (kcal/mol): -1244.020904775