Molecule SMILES: O=C1C=CC23CN(C2)C13
Rotational constants A, B, C (GHz): 3.25541, 1.72356, 1.36206
Dipole moment mu (Debye): 4.2212
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0658
HOMO-LUMO gap (Hartree): 0.1675
Electronic spatial extent r2 (Bohr^2): 933.7821
Zero-point vibrational energy (Hartree): 0.126095
Internal energy at 0 K (Hartree): -400.65328
Internal energy at 298.15 K (Hartree): -400.646854
Enthalpy at 298.15 K (Hartree): -400.64591
Free energy at 298.15 K (Hartree): -400.683928
Heat capacity at 298.15 K (cal/mol K): 26.373
Atomization energy at 0 K (kcal/mol): -1616.1651172251
Atomization energy at 298.15 K (kcal/mol): -1626.3539808581
Atomization enthalpy at 298.15 K (kcal/mol): -1635.243900861
Atomization free energy at 298.15 K (kcal/mol): -1505.890450619