Molecule SMILES: CC1CC2C(C#N)N12
Rotational constants A, B, C (GHz): 2.99898, 2.12744, 1.63756
Dipole moment mu (Debye): 3.1716
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 834.9102
Zero-point vibrational energy (Hartree): 0.131217
Internal energy at 0 K (Hartree): -342.750549
Internal energy at 298.15 K (Hartree): -342.743253
Enthalpy at 298.15 K (Hartree): -342.742308
Free energy at 298.15 K (Hartree): -342.781867
Heat capacity at 298.15 K (cal/mol K): 27.489
Atomization energy at 0 K (kcal/mol): -1568.779402599
Atomization energy at 298.15 K (kcal/mol): -1578.421705893
Atomization enthalpy at 298.15 K (kcal/mol): -1587.311625896
Atomization free energy at 298.15 K (kcal/mol): -1461.314721295