Molecule SMILES: CC1CC2(C)OC12C#N
Rotational constants A, B, C (GHz): 1.95449, 1.78421, 1.10987
Dipole moment mu (Debye): 4.3004
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1144.6679
Zero-point vibrational energy (Hartree): 0.145858
Internal energy at 0 K (Hartree): -401.940112
Internal energy at 298.15 K (Hartree): -401.931164
Enthalpy at 298.15 K (Hartree): -401.93022
Free energy at 298.15 K (Hartree): -401.973494
Heat capacity at 298.15 K (cal/mol K): 33.345
Atomization energy at 0 K (kcal/mol): -1795.8121587991
Atomization energy at 298.15 K (kcal/mol): -1806.1955502221
Atomization enthalpy at 298.15 K (kcal/mol): -1816.271462235
Atomization free energy at 298.15 K (kcal/mol): -1673.8821400271