Molecule SMILES: C1C=C2C3OC4C3N1C24
Rotational constants A, B, C (GHz): 3.94788, 2.02206, 1.71769
Dipole moment mu (Debye): 1.6452
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.163
Electronic spatial extent r2 (Bohr^2): 796.5542
Zero-point vibrational energy (Hartree): 0.126353
Internal energy at 0 K (Hartree): -400.608338
Internal energy at 298.15 K (Hartree): -400.602755
Enthalpy at 298.15 K (Hartree): -400.601811
Free energy at 298.15 K (Hartree): -400.637829
Heat capacity at 298.15 K (cal/mol K): 24.615
Atomization energy at 0 K (kcal/mol): -1587.9636077471
Atomization energy at 298.15 K (kcal/mol): -1598.681461467
Atomization enthalpy at 298.15 K (kcal/mol): -1607.57138147
Atomization free energy at 298.15 K (kcal/mol): -1476.962913228