Molecule SMILES: C1C(CC1(C#N)C#N)O
Rotational constants A, B, C (GHz): 2.33855, 1.3103, 0.97016
Dipole moment mu (Debye): 3.912
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2988
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1186.983
Zero-point vibrational energy (Hartree): 0.112157
Internal energy at 0 K (Hartree): -416.811647
Internal energy at 298.15 K (Hartree): -416.803126
Enthalpy at 298.15 K (Hartree): -416.802181
Free energy at 298.15 K (Hartree): -416.845094
Heat capacity at 298.15 K (cal/mol K): 31.102
Atomization energy at 0 K (kcal/mol): -1566.9376636841
Atomization energy at 298.15 K (kcal/mol): -1574.922715709
Atomization enthalpy at 298.15 K (kcal/mol): -1583.219012198
Atomization free energy at 298.15 K (kcal/mol): -1464.7967687361