Molecule SMILES: CC12C3CC1C(C#N)C23
Rotational constants A, B, C (GHz): 2.84367, 1.49, 1.21199
Dipole moment mu (Debye): 4.18
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1070.536
Zero-point vibrational energy (Hartree): 0.148672
Internal energy at 0 K (Hartree): -364.784085
Internal energy at 298.15 K (Hartree): -364.776347
Enthalpy at 298.15 K (Hartree): -364.775403
Free energy at 298.15 K (Hartree): -364.816238
Heat capacity at 298.15 K (cal/mol K): 30.104
Atomization energy at 0 K (kcal/mol): -1834.5796648191
Atomization energy at 298.15 K (kcal/mol): -1845.7229696411
Atomization enthalpy at 298.15 K (kcal/mol): -1855.798881654
Atomization free energy at 298.15 K (kcal/mol): -1712.1344611581