Molecule SMILES: C1C=CC23OC=NC2C13
Rotational constants A, B, C (GHz): 4.17466, 1.58109, 1.31335
Dipole moment mu (Debye): 1.6841
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 945.5381
Zero-point vibrational energy (Hartree): 0.127057
Internal energy at 0 K (Hartree): -400.751134
Internal energy at 298.15 K (Hartree): -400.744873
Enthalpy at 298.15 K (Hartree): -400.743929
Free energy at 298.15 K (Hartree): -400.781481
Heat capacity at 298.15 K (cal/mol K): 25.865
Atomization energy at 0 K (kcal/mol): -1677.569382911
Atomization energy at 298.15 K (kcal/mol): -1687.861785529
Atomization enthalpy at 298.15 K (kcal/mol): -1696.751705532
Atomization free energy at 298.15 K (kcal/mol): -1567.105836096