Molecule SMILES: CC12C=C3CC4C3C1N24
Rotational constants A, B, C (GHz): 3.66859, 1.8201, 1.59828
Dipole moment mu (Debye): 0.5345
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 893.8745
Zero-point vibrational energy (Hartree): 0.148409
Internal energy at 0 K (Hartree): -364.699522
Internal energy at 298.15 K (Hartree): -364.692801
Enthalpy at 298.15 K (Hartree): -364.691856
Free energy at 298.15 K (Hartree): -364.730027
Heat capacity at 298.15 K (cal/mol K): 28.459
Atomization energy at 0 K (kcal/mol): -1781.5156212521
Atomization energy at 298.15 K (kcal/mol): -1793.2971027271
Atomization enthalpy at 298.15 K (kcal/mol): -1803.372387231
Atomization free energy at 298.15 K (kcal/mol): -1658.0362827591