Molecule SMILES: N#CC12COC1C=CC2
Rotational constants A, B, C (GHz): 2.6615, 1.64503, 1.28888
Dipole moment mu (Debye): 3.7794
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 995.0341
Zero-point vibrational energy (Hartree): 0.125962
Internal energy at 0 K (Hartree): -400.751926
Internal energy at 298.15 K (Hartree): -400.744629
Enthalpy at 298.15 K (Hartree): -400.743684
Free energy at 298.15 K (Hartree): -400.783886
Heat capacity at 298.15 K (cal/mol K): 27.818
Atomization energy at 0 K (kcal/mol): -1678.0663700391
Atomization energy at 298.15 K (kcal/mol): -1687.708673333
Atomization enthalpy at 298.15 K (kcal/mol): -1696.597965827
Atomization free energy at 298.15 K (kcal/mol): -1568.614995241