Molecule SMILES: N#CC12C3CCC1OC23
Rotational constants A, B, C (GHz): 3.15553, 1.44201, 1.3728
Dipole moment mu (Debye): 3.604
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 986.6148
Zero-point vibrational energy (Hartree): 0.126643
Internal energy at 0 K (Hartree): -400.733721
Internal energy at 298.15 K (Hartree): -400.726899
Enthalpy at 298.15 K (Hartree): -400.725955
Free energy at 298.15 K (Hartree): -400.764999
Heat capacity at 298.15 K (cal/mol K): 26.921
Atomization energy at 0 K (kcal/mol): -1666.642568694
Atomization energy at 298.15 K (kcal/mol): -1676.5829387631
Atomization enthalpy at 298.15 K (kcal/mol): -1685.472858766
Atomization free energy at 298.15 K (kcal/mol): -1556.763232758