Molecule SMILES: CC1=CC23CN4C2C1C34
Rotational constants A, B, C (GHz): 4.77006, 1.44735, 1.28889
Dipole moment mu (Debye): 1.9674
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1010.7971
Zero-point vibrational energy (Hartree): 0.148371
Internal energy at 0 K (Hartree): -364.680346
Internal energy at 298.15 K (Hartree): -364.673531
Enthalpy at 298.15 K (Hartree): -364.672587
Free energy at 298.15 K (Hartree): -364.711137
Heat capacity at 298.15 K (cal/mol K): 28.308
Atomization energy at 0 K (kcal/mol): -1769.482508668
Atomization energy at 298.15 K (kcal/mol): -1781.2050042971
Atomization enthalpy at 298.15 K (kcal/mol): -1791.28091631
Atomization free energy at 298.15 K (kcal/mol): -1646.1826377491