Molecule SMILES: CC1(C)CC1C(=O)C#N
Rotational constants A, B, C (GHz): 2.86783, 1.05456, 0.94914
Dipole moment mu (Debye): 4.5564
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.286
LUMO energy (Hartree): -0.0821
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1309.4098
Zero-point vibrational energy (Hartree): 0.145366
Internal energy at 0 K (Hartree): -401.970581
Internal energy at 298.15 K (Hartree): -401.961059
Enthalpy at 298.15 K (Hartree): -401.960115
Free energy at 298.15 K (Hartree): -402.005081
Heat capacity at 298.15 K (cal/mol K): 34.607
Atomization energy at 0 K (kcal/mol): -1814.93173052
Atomization energy at 298.15 K (kcal/mol): -1824.9549317771
Atomization enthalpy at 298.15 K (kcal/mol): -1835.03084379
Atomization free energy at 298.15 K (kcal/mol): -1693.7032668101