Molecule SMILES: COc1cccc(n1)N
Rotational constants A, B, C (GHz): 2.78612, 1.43123, 0.95185
Dipole moment mu (Debye): 1.8176
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.1983
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1201.691
Zero-point vibrational energy (Hartree): 0.138025
Internal energy at 0 K (Hartree): -418.078881
Internal energy at 298.15 K (Hartree): -418.070743
Enthalpy at 298.15 K (Hartree): -418.069798
Free energy at 298.15 K (Hartree): -418.111426
Heat capacity at 298.15 K (cal/mol K): 31.169
Atomization energy at 0 K (kcal/mol): -1734.2867838761
Atomization energy at 298.15 K (kcal/mol): -1744.2892773361
Atomization enthalpy at 298.15 K (kcal/mol): -1753.771565835
Atomization free energy at 298.15 K (kcal/mol): -1618.208914038