Molecule SMILES: CC12C3C4C(C1C3=O)N24
Rotational constants A, B, C (GHz): 2.79663, 1.92833, 1.52072
Dipole moment mu (Debye): 1.2241
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 896.8703
Zero-point vibrational energy (Hartree): 0.124823
Internal energy at 0 K (Hartree): -400.682496
Internal energy at 298.15 K (Hartree): -400.675681
Enthalpy at 298.15 K (Hartree): -400.674737
Free energy at 298.15 K (Hartree): -400.713606
Heat capacity at 298.15 K (cal/mol K): 27.194
Atomization energy at 0 K (kcal/mol): -1634.4984201691
Atomization energy at 298.15 K (kcal/mol): -1644.4431828011
Atomization enthalpy at 298.15 K (kcal/mol): -1653.333102804
Atomization free energy at 298.15 K (kcal/mol): -1524.5136627211