Molecule SMILES: N#CC12CC1C1OC21
Rotational constants A, B, C (GHz): 5.01592, 1.70761, 1.52207
Dipole moment mu (Debye): 3.4575
Isotropic polarizability alpha (Bohr^3): 62.5
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 806.4374
Zero-point vibrational energy (Hartree): 0.095671
Internal energy at 0 K (Hartree): -361.394555
Internal energy at 298.15 K (Hartree): -361.388373
Enthalpy at 298.15 K (Hartree): -361.387429
Free energy at 298.15 K (Hartree): -361.424787
Heat capacity at 298.15 K (cal/mol K): 24.021
Atomization energy at 0 K (kcal/mol): -1358.0035220621
Atomization energy at 298.15 K (kcal/mol): -1365.67921215
Atomization enthalpy at 298.15 K (kcal/mol): -1372.790771647
Atomization free energy at 298.15 K (kcal/mol): -1269.965891889