Molecule SMILES: CCc1ccc(cc1)N
Rotational constants A, B, C (GHz): 4.41884, 0.94169, 0.83393
Dipole moment mu (Debye): 1.4832
Isotropic polarizability alpha (Bohr^3): 92.56
HOMO energy (Hartree): -0.1935
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1440.9336
Zero-point vibrational energy (Hartree): 0.172924
Internal energy at 0 K (Hartree): -366.090331
Internal energy at 298.15 K (Hartree): -366.081542
Enthalpy at 298.15 K (Hartree): -366.080598
Free energy at 298.15 K (Hartree): -366.12409
Heat capacity at 298.15 K (cal/mol K): 33.928
Atomization energy at 0 K (kcal/mol): -2026.4091661191
Atomization energy at 298.15 K (kcal/mol): -2038.6700644701
Atomization enthalpy at 298.15 K (kcal/mol): -2049.931968493
Atomization free energy at 298.15 K (kcal/mol): -1891.6007801401