Molecule SMILES: CCc1cc([nH]c1)N
Rotational constants A, B, C (GHz): 4.97259, 1.23807, 1.06124
Dipole moment mu (Debye): 1.5995
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.18
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1145.823
Zero-point vibrational energy (Hartree): 0.155169
Internal energy at 0 K (Hartree): -344.023244
Internal energy at 298.15 K (Hartree): -344.014712
Enthalpy at 298.15 K (Hartree): -344.013767
Free energy at 298.15 K (Hartree): -344.056526
Heat capacity at 298.15 K (cal/mol K): 31.422
Atomization energy at 0 K (kcal/mol): -1739.55534944
Atomization energy at 298.15 K (kcal/mol): -1750.199157098
Atomization enthalpy at 298.15 K (kcal/mol): -1760.275069111
Atomization free energy at 298.15 K (kcal/mol): -1619.9521340401