Molecule SMILES: COC=Nc1ccc[nH]1
Rotational constants A, B, C (GHz): 6.85112, 0.73136, 0.66361
Dipole moment mu (Debye): 1.7434
Isotropic polarizability alpha (Bohr^3): 88.54
HOMO energy (Hartree): -0.1814
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 1651.497
Zero-point vibrational energy (Hartree): 0.136173
Internal energy at 0 K (Hartree): -418.038677
Internal energy at 298.15 K (Hartree): -418.029713
Enthalpy at 298.15 K (Hartree): -418.028769
Free energy at 298.15 K (Hartree): -418.074805
Heat capacity at 298.15 K (cal/mol K): 31.362
Atomization energy at 0 K (kcal/mol): -1709.05841204
Atomization energy at 298.15 K (kcal/mol): -1718.5425830661
Atomization enthalpy at 298.15 K (kcal/mol): -1728.025499074
Atomization free energy at 298.15 K (kcal/mol): -1595.228906949