Molecule SMILES: C1OC11CN2C=CC=C12
Rotational constants A, B, C (GHz): 4.37854, 1.32648, 1.10105
Dipole moment mu (Debye): 2.2179
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1074.8701
Zero-point vibrational energy (Hartree): 0.125935
Internal energy at 0 K (Hartree): -400.72098
Internal energy at 298.15 K (Hartree): -400.71398
Enthalpy at 298.15 K (Hartree): -400.713035
Free energy at 298.15 K (Hartree): -400.752644
Heat capacity at 298.15 K (cal/mol K): 27.237
Atomization energy at 0 K (kcal/mol): -1658.647476525
Atomization energy at 298.15 K (kcal/mol): -1668.4761499921
Atomization enthalpy at 298.15 K (kcal/mol): -1677.365442486
Atomization free energy at 298.15 K (kcal/mol): -1549.010359063