Molecule SMILES: CC12CC3C1CC23C#N
Rotational constants A, B, C (GHz): 2.47905, 1.56448, 1.4494
Dipole moment mu (Debye): 4.2699
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2899
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1017.4623
Zero-point vibrational energy (Hartree): 0.148066
Internal energy at 0 K (Hartree): -364.765018
Internal energy at 298.15 K (Hartree): -364.757256
Enthalpy at 298.15 K (Hartree): -364.756312
Free energy at 298.15 K (Hartree): -364.797027
Heat capacity at 298.15 K (cal/mol K): 30.442
Atomization energy at 0 K (kcal/mol): -1822.6149507161
Atomization energy at 298.15 K (kcal/mol): -1833.7431953221
Atomization enthalpy at 298.15 K (kcal/mol): -1843.819107335
Atomization free energy at 298.15 K (kcal/mol): -1700.0793857591