Molecule SMILES: N#CC1C2CC(C#N)C12
Rotational constants A, B, C (GHz): 2.17105, 1.82944, 1.22735
Dipole moment mu (Debye): 7.1878
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.3023
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1010.1214
Zero-point vibrational energy (Hartree): 0.113942
Internal energy at 0 K (Hartree): -379.665293
Internal energy at 298.15 K (Hartree): -379.657653
Enthalpy at 298.15 K (Hartree): -379.656709
Free energy at 298.15 K (Hartree): -379.697753
Heat capacity at 298.15 K (cal/mol K): 28.31
Atomization energy at 0 K (kcal/mol): -1611.7750642611
Atomization energy at 298.15 K (kcal/mol): -1620.313579224
Atomization enthalpy at 298.15 K (kcal/mol): -1628.610503222
Atomization free energy at 298.15 K (kcal/mol): -1509.270841602