Molecule SMILES: C1NC23C=CC4C2OC134
Rotational constants A, B, C (GHz): 3.01319, 2.24274, 1.71745
Dipole moment mu (Debye): 0.9138
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 814.7566
Zero-point vibrational energy (Hartree): 0.124902
Internal energy at 0 K (Hartree): -400.583601
Internal energy at 298.15 K (Hartree): -400.57741
Enthalpy at 298.15 K (Hartree): -400.576466
Free energy at 298.15 K (Hartree): -400.613604
Heat capacity at 298.15 K (cal/mol K): 26.688
Atomization energy at 0 K (kcal/mol): -1572.440917614
Atomization energy at 298.15 K (kcal/mol): -1582.777245862
Atomization enthalpy at 298.15 K (kcal/mol): -1591.667165865
Atomization free energy at 298.15 K (kcal/mol): -1461.761507703