Molecule SMILES: CCn1ccc(c1)N
Rotational constants A, B, C (GHz): 4.95469, 1.29085, 1.11755
Dipole moment mu (Debye): 1.7676
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.1712
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1105.8239
Zero-point vibrational energy (Hartree): 0.155037
Internal energy at 0 K (Hartree): -344.015602
Internal energy at 298.15 K (Hartree): -344.007213
Enthalpy at 298.15 K (Hartree): -344.006269
Free energy at 298.15 K (Hartree): -344.04884
Heat capacity at 298.15 K (cal/mol K): 31.074
Atomization energy at 0 K (kcal/mol): -1734.759925662
Atomization energy at 298.15 K (kcal/mol): -1745.493467107
Atomization enthalpy at 298.15 K (kcal/mol): -1755.570006629
Atomization free energy at 298.15 K (kcal/mol): -1615.129099866