Molecule SMILES: N#CC1(CN1)C1CCO1
Rotational constants A, B, C (GHz): 2.53794, 1.42393, 1.14286
Dipole moment mu (Debye): 2.5379
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1115.5188
Zero-point vibrational energy (Hartree): 0.136495
Internal energy at 0 K (Hartree): -417.968674
Internal energy at 298.15 K (Hartree): -417.960241
Enthalpy at 298.15 K (Hartree): -417.959297
Free energy at 298.15 K (Hartree): -418.002746
Heat capacity at 298.15 K (cal/mol K): 30.265
Atomization energy at 0 K (kcal/mol): -1665.130899513
Atomization energy at 298.15 K (kcal/mol): -1674.948277818
Atomization enthalpy at 298.15 K (kcal/mol): -1684.431193826
Atomization free energy at 298.15 K (kcal/mol): -1550.011235918