Molecule SMILES: COc1ccncn1
Rotational constants A, B, C (GHz): 5.45812, 1.65514, 1.28024
Dipole moment mu (Debye): 1.9388
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 902.3564
Zero-point vibrational energy (Hartree): 0.109762
Internal energy at 0 K (Hartree): -378.778181
Internal energy at 298.15 K (Hartree): -378.771516
Enthalpy at 298.15 K (Hartree): -378.770572
Free energy at 298.15 K (Hartree): -378.809179
Heat capacity at 298.15 K (cal/mol K): 24.179
Atomization energy at 0 K (kcal/mol): -1449.785498438
Atomization energy at 298.15 K (kcal/mol): -1458.0460269141
Atomization enthalpy at 298.15 K (kcal/mol): -1465.750582416
Atomization free energy at 298.15 K (kcal/mol): -1355.234952354