Molecule SMILES: N#CC1(CC2CO2)CN1
Rotational constants A, B, C (GHz): 2.71797, 1.17929, 0.9149
Dipole moment mu (Debye): 2.466
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1263.1872
Zero-point vibrational energy (Hartree): 0.135676
Internal energy at 0 K (Hartree): -417.965819
Internal energy at 298.15 K (Hartree): -417.957148
Enthalpy at 298.15 K (Hartree): -417.956204
Free energy at 298.15 K (Hartree): -418.000123
Heat capacity at 298.15 K (cal/mol K): 31.214
Atomization energy at 0 K (kcal/mol): -1663.3393613181
Atomization energy at 298.15 K (kcal/mol): -1673.0073924811
Atomization enthalpy at 298.15 K (kcal/mol): -1682.490308489
Atomization free energy at 298.15 K (kcal/mol): -1548.365279811