Molecule SMILES: N#CC12OC3CCC1C23
Rotational constants A, B, C (GHz): 4.17825, 1.34568, 1.22715
Dipole moment mu (Debye): 5.0958
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1018.6884
Zero-point vibrational energy (Hartree): 0.126272
Internal energy at 0 K (Hartree): -400.730032
Internal energy at 298.15 K (Hartree): -400.723205
Enthalpy at 298.15 K (Hartree): -400.722261
Free energy at 298.15 K (Hartree): -400.761247
Heat capacity at 298.15 K (cal/mol K): 27.04
Atomization energy at 0 K (kcal/mol): -1664.327687993
Atomization energy at 298.15 K (kcal/mol): -1674.264920517
Atomization enthalpy at 298.15 K (kcal/mol): -1683.15484052
Atomization free energy at 298.15 K (kcal/mol): -1554.40881899