Molecule SMILES: CC(C)c1ccncc1
Rotational constants A, B, C (GHz): 3.46621, 1.0728, 0.99715
Dipole moment mu (Debye): 2.6286
Isotropic polarizability alpha (Bohr^3): 87.75
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1296.1392
Zero-point vibrational energy (Hartree): 0.172758
Internal energy at 0 K (Hartree): -366.083297
Internal energy at 298.15 K (Hartree): -366.074722
Enthalpy at 298.15 K (Hartree): -366.073778
Free energy at 298.15 K (Hartree): -366.116966
Heat capacity at 298.15 K (cal/mol K): 32.44
Atomization energy at 0 K (kcal/mol): -2021.9952678131
Atomization energy at 298.15 K (kcal/mol): -2034.3904530901
Atomization enthalpy at 298.15 K (kcal/mol): -2045.652357113
Atomization free energy at 298.15 K (kcal/mol): -1887.1304060241