Molecule SMILES: OC12CN3C1C=CC23
Rotational constants A, B, C (GHz): 3.52366, 2.52699, 2.06621
Dipole moment mu (Debye): 1.7012
Isotropic polarizability alpha (Bohr^3): 64.94
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 705.5287
Zero-point vibrational energy (Hartree): 0.120059
Internal energy at 0 K (Hartree): -362.579413
Internal energy at 298.15 K (Hartree): -362.573369
Enthalpy at 298.15 K (Hartree): -362.572425
Free energy at 298.15 K (Hartree): -362.609118
Heat capacity at 298.15 K (cal/mol K): 24.811
Atomization energy at 0 K (kcal/mol): -1473.66096087
Atomization energy at 298.15 K (kcal/mol): -1483.2003526881
Atomization enthalpy at 298.15 K (kcal/mol): -1491.497904195
Atomization free energy at 298.15 K (kcal/mol): -1371.921671682