Molecule SMILES: CC1(CN1)C1(CC1)C#N
Rotational constants A, B, C (GHz): 2.28986, 1.51255, 1.21507
Dipole moment mu (Debye): 3.7059
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1114.2633
Zero-point vibrational energy (Hartree): 0.159179
Internal energy at 0 K (Hartree): -382.053141
Internal energy at 298.15 K (Hartree): -382.044232
Enthalpy at 298.15 K (Hartree): -382.043288
Free energy at 298.15 K (Hartree): -382.086641
Heat capacity at 298.15 K (cal/mol K): 33.848
Atomization energy at 0 K (kcal/mol): -1854.467935065
Atomization energy at 298.15 K (kcal/mol): -1865.7643520831
Atomization enthalpy at 298.15 K (kcal/mol): -1876.433260101
Atomization free energy at 298.15 K (kcal/mol): -1725.874398222