Molecule SMILES: CC1(CC1(O)C#N)C#N
Rotational constants A, B, C (GHz): 2.04895, 1.70633, 1.10903
Dipole moment mu (Debye): 6.2533
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.3011
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1087.1248
Zero-point vibrational energy (Hartree): 0.110382
Internal energy at 0 K (Hartree): -416.813772
Internal energy at 298.15 K (Hartree): -416.804598
Enthalpy at 298.15 K (Hartree): -416.803654
Free energy at 298.15 K (Hartree): -416.847434
Heat capacity at 298.15 K (cal/mol K): 33.1
Atomization energy at 0 K (kcal/mol): -1568.271120309
Atomization energy at 298.15 K (kcal/mol): -1575.846408957
Atomization enthalpy at 298.15 K (kcal/mol): -1584.143332955
Atomization free energy at 298.15 K (kcal/mol): -1466.2651397961