Molecule SMILES: N#CC1CC11COCO1
Rotational constants A, B, C (GHz): 3.23164, 1.23069, 1.06719
Dipole moment mu (Debye): 3.1561
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1126.8662
Zero-point vibrational energy (Hartree): 0.124816
Internal energy at 0 K (Hartree): -437.878861
Internal energy at 298.15 K (Hartree): -437.870944
Enthalpy at 298.15 K (Hartree): -437.869999
Free energy at 298.15 K (Hartree): -437.912234
Heat capacity at 298.15 K (cal/mol K): 28.846
Atomization energy at 0 K (kcal/mol): -1621.043372191
Atomization energy at 298.15 K (kcal/mol): -1630.2959923961
Atomization enthalpy at 298.15 K (kcal/mol): -1639.18528489
Atomization free energy at 298.15 K (kcal/mol): -1512.222643938