Molecule SMILES: CC1(C)CC(N1)C#N
Rotational constants A, B, C (GHz): 4.6989, 1.23111, 1.16391
Dipole moment mu (Debye): 4.9564
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1085.0763
Zero-point vibrational energy (Hartree): 0.153442
Internal energy at 0 K (Hartree): -343.986454
Internal energy at 298.15 K (Hartree): -343.978084
Enthalpy at 298.15 K (Hartree): -343.97714
Free energy at 298.15 K (Hartree): -344.019052
Heat capacity at 298.15 K (cal/mol K): 31.385
Atomization energy at 0 K (kcal/mol): -1716.46929333
Atomization energy at 298.15 K (kcal/mol): -1727.2147574461
Atomization enthalpy at 298.15 K (kcal/mol): -1737.291296968
Atomization free energy at 298.15 K (kcal/mol): -1596.4368617741