Molecule SMILES: OC12C=CC3C1C1C2N31
Rotational constants A, B, C (GHz): 2.78069, 2.40423, 1.67905
Dipole moment mu (Debye): 2.3188
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 815.0357
Zero-point vibrational energy (Hartree): 0.125993
Internal energy at 0 K (Hartree): -400.674828
Internal energy at 298.15 K (Hartree): -400.668665
Enthalpy at 298.15 K (Hartree): -400.667721
Free energy at 298.15 K (Hartree): -400.704793
Heat capacity at 298.15 K (cal/mol K): 26.602
Atomization energy at 0 K (kcal/mol): -1629.6866811571
Atomization energy at 298.15 K (kcal/mol): -1640.0405796571
Atomization enthalpy at 298.15 K (kcal/mol): -1648.93049966
Atomization free energy at 298.15 K (kcal/mol): -1518.9834259041