Molecule SMILES: N#CC12OCC1C1CC21
Rotational constants A, B, C (GHz): 2.98065, 1.62197, 1.32698
Dipole moment mu (Debye): 4.6204
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 973.6754
Zero-point vibrational energy (Hartree): 0.125317
Internal energy at 0 K (Hartree): -400.694836
Internal energy at 298.15 K (Hartree): -400.68781
Enthalpy at 298.15 K (Hartree): -400.686865
Free energy at 298.15 K (Hartree): -400.726186
Heat capacity at 298.15 K (cal/mol K): 27.804
Atomization energy at 0 K (kcal/mol): -1642.241881229
Atomization energy at 298.15 K (kcal/mol): -1652.054239462
Atomization enthalpy at 298.15 K (kcal/mol): -1660.943531956
Atomization free energy at 298.15 K (kcal/mol): -1532.407725941