Molecule SMILES: CC12C3CC1C3C2C#N
Rotational constants A, B, C (GHz): 3.13573, 1.43385, 1.20763
Dipole moment mu (Debye): 4.1746
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.2974
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 1067.9416
Zero-point vibrational energy (Hartree): 0.148158
Internal energy at 0 K (Hartree): -364.761712
Internal energy at 298.15 K (Hartree): -364.75404
Enthalpy at 298.15 K (Hartree): -364.753095
Free energy at 298.15 K (Hartree): -364.793729
Heat capacity at 298.15 K (cal/mol K): 30.008
Atomization energy at 0 K (kcal/mol): -1820.540405962
Atomization energy at 298.15 K (kcal/mol): -1831.7251263781
Atomization enthalpy at 298.15 K (kcal/mol): -1841.800410882
Atomization free energy at 298.15 K (kcal/mol): -1698.0098610771