Molecule SMILES: OC12CC3C(C1)N3C2
Rotational constants A, B, C (GHz): 3.89879, 2.17578, 2.14784
Dipole moment mu (Debye): 1.3437
Isotropic polarizability alpha (Bohr^3): 65.47
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 727.3397
Zero-point vibrational energy (Hartree): 0.145263
Internal energy at 0 K (Hartree): -363.854036
Internal energy at 298.15 K (Hartree): -363.848015
Enthalpy at 298.15 K (Hartree): -363.84707
Free energy at 298.15 K (Hartree): -363.883611
Heat capacity at 298.15 K (cal/mol K): 25.543
Atomization energy at 0 K (kcal/mol): -1645.6467450631
Atomization energy at 298.15 K (kcal/mol): -1656.9776750761
Atomization enthalpy at 298.15 K (kcal/mol): -1666.460591084
Atomization free energy at 298.15 K (kcal/mol): -1530.454917933