Molecule SMILES: OC12CC3=CC4C1N4C23
Rotational constants A, B, C (GHz): 3.14524, 2.17395, 1.66765
Dipole moment mu (Debye): 2.0115
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.17
Electronic spatial extent r2 (Bohr^2): 816.7558
Zero-point vibrational energy (Hartree): 0.125236
Internal energy at 0 K (Hartree): -400.622798
Internal energy at 298.15 K (Hartree): -400.616511
Enthalpy at 298.15 K (Hartree): -400.615566
Free energy at 298.15 K (Hartree): -400.652873
Heat capacity at 298.15 K (cal/mol K): 26.854
Atomization energy at 0 K (kcal/mol): -1597.0373878871
Atomization energy at 298.15 K (kcal/mol): -1607.3134752711
Atomization enthalpy at 298.15 K (kcal/mol): -1616.202767765
Atomization free energy at 298.15 K (kcal/mol): -1486.4031586241