Molecule SMILES: N#CC12CC3C(CN13)C2
Rotational constants A, B, C (GHz): 3.43827, 1.51514, 1.41726
Dipole moment mu (Debye): 5.0072
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 959.2503
Zero-point vibrational energy (Hartree): 0.139254
Internal energy at 0 K (Hartree): -380.832311
Internal energy at 298.15 K (Hartree): -380.82578
Enthalpy at 298.15 K (Hartree): -380.824835
Free energy at 298.15 K (Hartree): -380.863085
Heat capacity at 298.15 K (cal/mol K): 26.912
Atomization energy at 0 K (kcal/mol): -1716.237742509
Atomization energy at 298.15 K (kcal/mol): -1727.2492704411
Atomization enthalpy at 298.15 K (kcal/mol): -1736.73155894
Atomization free energy at 298.15 K (kcal/mol): -1599.304577904