Molecule SMILES: NCC1(OC2CC12)C#N
Rotational constants A, B, C (GHz): 2.39824, 1.58365, 1.18322
Dipole moment mu (Debye): 5.0948
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1078.7587
Zero-point vibrational energy (Hartree): 0.13584
Internal energy at 0 K (Hartree): -417.958971
Internal energy at 298.15 K (Hartree): -417.950519
Enthalpy at 298.15 K (Hartree): -417.949575
Free energy at 298.15 K (Hartree): -417.991969
Heat capacity at 298.15 K (cal/mol K): 31.772
Atomization energy at 0 K (kcal/mol): -1659.0421796861
Atomization energy at 298.15 K (kcal/mol): -1668.84763532
Atomization enthalpy at 298.15 K (kcal/mol): -1678.330551328
Atomization free energy at 298.15 K (kcal/mol): -1543.248571425