Molecule SMILES: COC1=CC(=N)OC=C1
Rotational constants A, B, C (GHz): 3.10348, 1.29053, 0.91682
Dipole moment mu (Debye): 3.0329
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.1752
Electronic spatial extent r2 (Bohr^2): 1219.633
Zero-point vibrational energy (Hartree): 0.125182
Internal energy at 0 K (Hartree): -437.913799
Internal energy at 298.15 K (Hartree): -437.905942
Enthalpy at 298.15 K (Hartree): -437.904997
Free energy at 298.15 K (Hartree): -437.946289
Heat capacity at 298.15 K (cal/mol K): 29.737
Atomization energy at 0 K (kcal/mol): -1642.967281633
Atomization energy at 298.15 K (kcal/mol): -1652.2575523781
Atomization enthalpy at 298.15 K (kcal/mol): -1661.146844872
Atomization free energy at 298.15 K (kcal/mol): -1533.5924629331