Molecule SMILES: COC1=CC=COC1=N
Rotational constants A, B, C (GHz): 2.75938, 1.54247, 0.99568
Dipole moment mu (Debye): 3.4827
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.199
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.1682
Electronic spatial extent r2 (Bohr^2): 1142.4745
Zero-point vibrational energy (Hartree): 0.125101
Internal energy at 0 K (Hartree): -437.904215
Internal energy at 298.15 K (Hartree): -437.896358
Enthalpy at 298.15 K (Hartree): -437.895414
Free energy at 298.15 K (Hartree): -437.936718
Heat capacity at 298.15 K (cal/mol K): 29.686
Atomization energy at 0 K (kcal/mol): -1636.9532353771
Atomization energy at 298.15 K (kcal/mol): -1646.2435061221
Atomization enthalpy at 298.15 K (kcal/mol): -1655.133426125
Atomization free energy at 298.15 K (kcal/mol): -1527.586574294