Molecule SMILES: C#CC1(C#N)C2CC1N2
Rotational constants A, B, C (GHz): 2.1822, 1.98313, 1.17444
Dipole moment mu (Debye): 3.5834
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1015.5041
Zero-point vibrational energy (Hartree): 0.112551
Internal energy at 0 K (Hartree): -379.568238
Internal energy at 298.15 K (Hartree): -379.560585
Enthalpy at 298.15 K (Hartree): -379.559641
Free energy at 298.15 K (Hartree): -379.600258
Heat capacity at 298.15 K (cal/mol K): 29.522
Atomization energy at 0 K (kcal/mol): -1550.872178266
Atomization energy at 298.15 K (kcal/mol): -1559.4025356121
Atomization enthalpy at 298.15 K (kcal/mol): -1567.69945961
Atomization free energy at 298.15 K (kcal/mol): -1448.091851647