Molecule SMILES: NC1CC2CC1(N2)C#N
Rotational constants A, B, C (GHz): 2.58056, 1.67509, 1.24678
Dipole moment mu (Debye): 3.659
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1029.2378
Zero-point vibrational energy (Hartree): 0.151162
Internal energy at 0 K (Hartree): -398.111828
Internal energy at 298.15 K (Hartree): -398.104224
Enthalpy at 298.15 K (Hartree): -398.10328
Free energy at 298.15 K (Hartree): -398.14368
Heat capacity at 298.15 K (cal/mol K): 30.383
Atomization energy at 0 K (kcal/mol): -1742.690384404
Atomization energy at 298.15 K (kcal/mol): -1753.916520414
Atomization enthalpy at 298.15 K (kcal/mol): -1763.992432427
Atomization free energy at 298.15 K (kcal/mol): -1619.4400866961