Molecule SMILES: NC1CC2CC1(O2)C#N
Rotational constants A, B, C (GHz): 2.61799, 1.70268, 1.26078
Dipole moment mu (Debye): 3.8128
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1007.4058
Zero-point vibrational energy (Hartree): 0.138089
Internal energy at 0 K (Hartree): -417.992564
Internal energy at 298.15 K (Hartree): -417.98499
Enthalpy at 298.15 K (Hartree): -417.984046
Free energy at 298.15 K (Hartree): -418.024436
Heat capacity at 298.15 K (cal/mol K): 29.878
Atomization energy at 0 K (kcal/mol): -1680.1220895231
Atomization energy at 298.15 K (kcal/mol): -1690.478498059
Atomization enthalpy at 298.15 K (kcal/mol): -1699.961414067
Atomization free energy at 298.15 K (kcal/mol): -1563.621906128