Molecule SMILES: COc1cccnc1
Rotational constants A, B, C (GHz): 5.15472, 1.60253, 1.23207
Dipole moment mu (Debye): 1.7944
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 945.1819
Zero-point vibrational energy (Hartree): 0.121224
Internal energy at 0 K (Hartree): -362.711153
Internal energy at 298.15 K (Hartree): -362.704431
Enthalpy at 298.15 K (Hartree): -362.703487
Free energy at 298.15 K (Hartree): -362.742141
Heat capacity at 298.15 K (cal/mol K): 25.24
Atomization energy at 0 K (kcal/mol): -1556.3289965301
Atomization energy at 298.15 K (kcal/mol): -1565.442937246
Atomization enthalpy at 298.15 K (kcal/mol): -1573.740488753
Atomization free energy at 298.15 K (kcal/mol): -1455.394801389