Molecule SMILES: CCc1ccc(o1)N
Rotational constants A, B, C (GHz): 4.39392, 1.41295, 1.14058
Dipole moment mu (Debye): 1.3866
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.1768
LUMO energy (Hartree): 0.0409
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1068.0863
Zero-point vibrational energy (Hartree): 0.142722
Internal energy at 0 K (Hartree): -363.899811
Internal energy at 298.15 K (Hartree): -363.891656
Enthalpy at 298.15 K (Hartree): -363.890712
Free energy at 298.15 K (Hartree): -363.932549
Heat capacity at 298.15 K (cal/mol K): 30.054
Atomization energy at 0 K (kcal/mol): -1674.3709695381
Atomization energy at 298.15 K (kcal/mol): -1684.3627953451
Atomization enthalpy at 298.15 K (kcal/mol): -1693.846338862
Atomization free energy at 298.15 K (kcal/mol): -1561.1639533751