Molecule SMILES: CCC1C2CC1(N2)C#N
Rotational constants A, B, C (GHz): 2.59106, 1.23309, 0.98224
Dipole moment mu (Debye): 4.5376
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1264.2104
Zero-point vibrational energy (Hartree): 0.160355
Internal energy at 0 K (Hartree): -382.01611
Internal energy at 298.15 K (Hartree): -382.007648
Enthalpy at 298.15 K (Hartree): -382.006703
Free energy at 298.15 K (Hartree): -382.049594
Heat capacity at 298.15 K (cal/mol K): 31.977
Atomization energy at 0 K (kcal/mol): -1831.2306492861
Atomization energy at 298.15 K (kcal/mol): -1842.8075628271
Atomization enthalpy at 298.15 K (kcal/mol): -1853.475843336
Atomization free energy at 298.15 K (kcal/mol): -1702.6270722991