Molecule SMILES: OC12CN3C(CC=C1)C23
Rotational constants A, B, C (GHz): 2.65689, 2.01143, 1.43233
Dipole moment mu (Debye): 2.439
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 934.5842
Zero-point vibrational energy (Hartree): 0.149101
Internal energy at 0 K (Hartree): -401.905353
Internal energy at 298.15 K (Hartree): -401.89823
Enthalpy at 298.15 K (Hartree): -401.897286
Free energy at 298.15 K (Hartree): -401.936302
Heat capacity at 298.15 K (cal/mol K): 29.672
Atomization energy at 0 K (kcal/mol): -1774.000573468
Atomization energy at 298.15 K (kcal/mol): -1785.529168816
Atomization enthalpy at 298.15 K (kcal/mol): -1795.605080829
Atomization free energy at 298.15 K (kcal/mol): -1650.543825299