Molecule SMILES: CCc1ccc(cn1)N
Rotational constants A, B, C (GHz): 4.50939, 0.97961, 0.85753
Dipole moment mu (Debye): 2.7667
Isotropic polarizability alpha (Bohr^3): 88.6
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 1390.4828
Zero-point vibrational energy (Hartree): 0.161269
Internal energy at 0 K (Hartree): -382.140722
Internal energy at 298.15 K (Hartree): -382.132069
Enthalpy at 298.15 K (Hartree): -382.131125
Free energy at 298.15 K (Hartree): -382.174423
Heat capacity at 298.15 K (cal/mol K): 32.91
Atomization energy at 0 K (kcal/mol): -1909.425800794
Atomization energy at 298.15 K (kcal/mol): -1920.8828601161
Atomization enthalpy at 298.15 K (kcal/mol): -1931.551768134
Atomization free energy at 298.15 K (kcal/mol): -1780.95839326