Molecule SMILES: CC1(CC1CC=O)C#N
Rotational constants A, B, C (GHz): 3.86708, 0.79476, 0.74363
Dipole moment mu (Debye): 1.9505
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1519.8462
Zero-point vibrational energy (Hartree): 0.145239
Internal energy at 0 K (Hartree): -401.963234
Internal energy at 298.15 K (Hartree): -401.953518
Enthalpy at 298.15 K (Hartree): -401.952574
Free energy at 298.15 K (Hartree): -401.998995
Heat capacity at 298.15 K (cal/mol K): 34.085
Atomization energy at 0 K (kcal/mol): -1810.3214218971
Atomization energy at 298.15 K (kcal/mol): -1820.2228864081
Atomization enthalpy at 298.15 K (kcal/mol): -1830.298798421
Atomization free energy at 298.15 K (kcal/mol): -1689.8842470361