Molecule SMILES: COc1cocc1N
Rotational constants A, B, C (GHz): 3.27012, 1.94777, 1.23215
Dipole moment mu (Debye): 1.7571
Isotropic polarizability alpha (Bohr^3): 63.68
HOMO energy (Hartree): -0.192
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 940.0161
Zero-point vibrational energy (Hartree): 0.119374
Internal energy at 0 K (Hartree): -399.801386
Internal energy at 298.15 K (Hartree): -399.793633
Enthalpy at 298.15 K (Hartree): -399.792689
Free energy at 298.15 K (Hartree): -399.833397
Heat capacity at 298.15 K (cal/mol K): 28.489
Atomization energy at 0 K (kcal/mol): -1476.275163364
Atomization energy at 298.15 K (kcal/mol): -1484.7415147921
Atomization enthalpy at 298.15 K (kcal/mol): -1493.039066299
Atomization free energy at 298.15 K (kcal/mol): -1375.726886258