Molecule SMILES: CC1CC2(OC12)C#N
Rotational constants A, B, C (GHz): 6.12113, 1.35656, 1.24519
Dipole moment mu (Debye): 4.4088
Isotropic polarizability alpha (Bohr^3): 67.1
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 969.2704
Zero-point vibrational energy (Hartree): 0.118354
Internal energy at 0 K (Hartree): -362.639214
Internal energy at 298.15 K (Hartree): -362.631905
Enthalpy at 298.15 K (Hartree): -362.630961
Free energy at 298.15 K (Hartree): -362.670661
Heat capacity at 298.15 K (cal/mol K): 27.19
Atomization energy at 0 K (kcal/mol): -1511.186626579
Atomization energy at 298.15 K (kcal/mol): -1519.9322195121
Atomization enthalpy at 298.15 K (kcal/mol): -1528.229771019
Atomization free energy at 298.15 K (kcal/mol): -1410.540458069