Molecule SMILES: COc1ccncc1
Rotational constants A, B, C (GHz): 5.32125, 1.56661, 1.2197
Dipole moment mu (Debye): 3.1499
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 950.1121
Zero-point vibrational energy (Hartree): 0.121382
Internal energy at 0 K (Hartree): -362.715048
Internal energy at 298.15 K (Hartree): -362.708343
Enthalpy at 298.15 K (Hartree): -362.707399
Free energy at 298.15 K (Hartree): -362.745988
Heat capacity at 298.15 K (cal/mol K): 25.165
Atomization energy at 0 K (kcal/mol): -1558.7731440851
Atomization energy at 298.15 K (kcal/mol): -1567.897752454
Atomization enthalpy at 298.15 K (kcal/mol): -1576.195303961
Atomization free energy at 298.15 K (kcal/mol): -1457.808828512