Molecule SMILES: CCc1ccc(n1C)N
Rotational constants A, B, C (GHz): 2.90498, 1.24845, 0.94924
Dipole moment mu (Debye): 1.4504
Isotropic polarizability alpha (Bohr^3): 87.79
HOMO energy (Hartree): -0.1772
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1304.5305
Zero-point vibrational energy (Hartree): 0.183205
Internal energy at 0 K (Hartree): -383.30902
Internal energy at 298.15 K (Hartree): -383.299097
Enthalpy at 298.15 K (Hartree): -383.298152
Free energy at 298.15 K (Hartree): -383.343825
Heat capacity at 298.15 K (cal/mol K): 36.42
Atomization energy at 0 K (kcal/mol): -2014.691690562
Atomization energy at 298.15 K (kcal/mol): -2027.1289189421
Atomization enthalpy at 298.15 K (kcal/mol): -2038.983191461
Atomization free energy at 298.15 K (kcal/mol): -1873.5460911921