Molecule SMILES: CC1(CC#N)C2CC1C2
Rotational constants A, B, C (GHz): 3.12458, 1.2363, 1.09956
Dipole moment mu (Debye): 3.9936
Isotropic polarizability alpha (Bohr^3): 83.11
HOMO energy (Hartree): -0.3044
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.342
Electronic spatial extent r2 (Bohr^2): 1176.2177
Zero-point vibrational energy (Hartree): 0.171852
Internal energy at 0 K (Hartree): -365.974778
Internal energy at 298.15 K (Hartree): -365.966432
Enthalpy at 298.15 K (Hartree): -365.965487
Free energy at 298.15 K (Hartree): -366.008039
Heat capacity at 298.15 K (cal/mol K): 32.468
Atomization energy at 0 K (kcal/mol): -1953.898618642
Atomization energy at 298.15 K (kcal/mol): -1966.43750348
Atomization enthalpy at 298.15 K (kcal/mol): -1977.698779994
Atomization free energy at 298.15 K (kcal/mol): -1818.777733181