Molecule SMILES: COc1cc(ccn1)N
Rotational constants A, B, C (GHz): 3.86099, 1.15505, 0.89463
Dipole moment mu (Debye): 2.43
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1270.5517
Zero-point vibrational energy (Hartree): 0.13803
Internal energy at 0 K (Hartree): -418.073922
Internal energy at 298.15 K (Hartree): -418.065733
Enthalpy at 298.15 K (Hartree): -418.064789
Free energy at 298.15 K (Hartree): -418.106516
Heat capacity at 298.15 K (cal/mol K): 31.221
Atomization energy at 0 K (kcal/mol): -1731.174966745
Atomization energy at 298.15 K (kcal/mol): -1741.1454572461
Atomization enthalpy at 298.15 K (kcal/mol): -1750.628373254
Atomization free energy at 298.15 K (kcal/mol): -1615.127844848