Molecule SMILES: CC(C)c1cc(no1)N
Rotational constants A, B, C (GHz): 4.12933, 0.93555, 0.91608
Dipole moment mu (Debye): 3.0423
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1380.2668
Zero-point vibrational energy (Hartree): 0.159285
Internal energy at 0 K (Hartree): -419.218664
Internal energy at 298.15 K (Hartree): -419.209425
Enthalpy at 298.15 K (Hartree): -419.208481
Free energy at 298.15 K (Hartree): -419.252923
Heat capacity at 298.15 K (cal/mol K): 34.387
Atomization energy at 0 K (kcal/mol): -1821.659254509
Atomization energy at 298.15 K (kcal/mol): -1832.7479660481
Atomization enthalpy at 298.15 K (kcal/mol): -1843.416874066
Atomization free energy at 298.15 K (kcal/mol): -1693.2859733251