Molecule SMILES: C1C=CC2C3OC(=N1)C23
Rotational constants A, B, C (GHz): 3.02446, 2.03924, 1.4911
Dipole moment mu (Debye): 3.5805
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 877.5359
Zero-point vibrational energy (Hartree): 0.126159
Internal energy at 0 K (Hartree): -400.675087
Internal energy at 298.15 K (Hartree): -400.6687
Enthalpy at 298.15 K (Hartree): -400.667756
Free energy at 298.15 K (Hartree): -400.705479
Heat capacity at 298.15 K (cal/mol K): 26.483
Atomization energy at 0 K (kcal/mol): -1629.8492059881
Atomization energy at 298.15 K (kcal/mol): -1640.0625424721
Atomization enthalpy at 298.15 K (kcal/mol): -1648.952462475
Atomization free energy at 298.15 K (kcal/mol): -1519.4138970781