Molecule SMILES: CC(C)c1cc(on1)N
Rotational constants A, B, C (GHz): 3.6785, 0.96158, 0.91508
Dipole moment mu (Debye): 3.5099
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1375.6625
Zero-point vibrational energy (Hartree): 0.15891
Internal energy at 0 K (Hartree): -419.218889
Internal energy at 298.15 K (Hartree): -419.209562
Enthalpy at 298.15 K (Hartree): -419.208617
Free energy at 298.15 K (Hartree): -419.253198
Heat capacity at 298.15 K (cal/mol K): 34.71
Atomization energy at 0 K (kcal/mol): -1821.800444034
Atomization energy at 298.15 K (kcal/mol): -1832.833934781
Atomization enthalpy at 298.15 K (kcal/mol): -1843.5022152901
Atomization free energy at 298.15 K (kcal/mol): -1693.4585383