Molecule SMILES: CC(C)n1cccc1N
Rotational constants A, B, C (GHz): 2.46691, 1.35942, 1.08579
Dipole moment mu (Debye): 1.5505
Isotropic polarizability alpha (Bohr^3): 85.6
HOMO energy (Hartree): -0.1854
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1229.9209
Zero-point vibrational energy (Hartree): 0.183084
Internal energy at 0 K (Hartree): -383.308779
Internal energy at 298.15 K (Hartree): -383.29906
Enthalpy at 298.15 K (Hartree): -383.298116
Free energy at 298.15 K (Hartree): -383.343783
Heat capacity at 298.15 K (cal/mol K): 36.269
Atomization energy at 0 K (kcal/mol): -2014.5404608931
Atomization energy at 298.15 K (kcal/mol): -2027.1057011091
Atomization enthalpy at 298.15 K (kcal/mol): -2038.960601137
Atomization free energy at 298.15 K (kcal/mol): -1873.519735814