Molecule SMILES: OC12CC3CC1(C#N)C23
Rotational constants A, B, C (GHz): 2.84838, 1.68746, 1.23449
Dipole moment mu (Debye): 4.2838
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 994.6932
Zero-point vibrational energy (Hartree): 0.124904
Internal energy at 0 K (Hartree): -400.711432
Internal energy at 298.15 K (Hartree): -400.703977
Enthalpy at 298.15 K (Hartree): -400.703033
Free energy at 298.15 K (Hartree): -400.743136
Heat capacity at 298.15 K (cal/mol K): 29.287
Atomization energy at 0 K (kcal/mol): -1652.6560205931
Atomization energy at 298.15 K (kcal/mol): -1662.199177465
Atomization enthalpy at 298.15 K (kcal/mol): -1671.089097468
Atomization free energy at 298.15 K (kcal/mol): -1543.044003491