Molecule SMILES: CC12CC3CC1(C#N)C23
Rotational constants A, B, C (GHz): 2.74625, 1.675, 1.21198
Dipole moment mu (Debye): 4.4478
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1043.7222
Zero-point vibrational energy (Hartree): 0.148586
Internal energy at 0 K (Hartree): -364.789584
Internal energy at 298.15 K (Hartree): -364.781845
Enthalpy at 298.15 K (Hartree): -364.780901
Free energy at 298.15 K (Hartree): -364.821514
Heat capacity at 298.15 K (cal/mol K): 30.463
Atomization energy at 0 K (kcal/mol): -1838.0303368101
Atomization energy at 298.15 K (kcal/mol): -1849.1730141231
Atomization enthalpy at 298.15 K (kcal/mol): -1859.248926136
Atomization free energy at 298.15 K (kcal/mol): -1715.4451986421