Molecule SMILES: CCc1ccc([nH]1)N
Rotational constants A, B, C (GHz): 4.56009, 1.31306, 1.09297
Dipole moment mu (Debye): 1.3875
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.177
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1120.3562
Zero-point vibrational energy (Hartree): 0.155196
Internal energy at 0 K (Hartree): -344.025028
Internal energy at 298.15 K (Hartree): -344.016516
Enthalpy at 298.15 K (Hartree): -344.015571
Free energy at 298.15 K (Hartree): -344.05836
Heat capacity at 298.15 K (cal/mol K): 31.278
Atomization energy at 0 K (kcal/mol): -1740.6748254961
Atomization energy at 298.15 K (kcal/mol): -1751.3311833341
Atomization enthalpy at 298.15 K (kcal/mol): -1761.407095347
Atomization free energy at 298.15 K (kcal/mol): -1621.1029855461