Molecule SMILES: N#CC12CC1OCCO2
Rotational constants A, B, C (GHz): 3.07734, 1.41563, 1.21124
Dipole moment mu (Debye): 4.098
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1040.1799
Zero-point vibrational energy (Hartree): 0.124786
Internal energy at 0 K (Hartree): -437.863284
Internal energy at 298.15 K (Hartree): -437.855623
Enthalpy at 298.15 K (Hartree): -437.854678
Free energy at 298.15 K (Hartree): -437.895759
Heat capacity at 298.15 K (cal/mol K): 28.934
Atomization energy at 0 K (kcal/mol): -1611.2686644981
Atomization energy at 298.15 K (kcal/mol): -1620.681927007
Atomization enthalpy at 298.15 K (kcal/mol): -1629.571219501
Atomization free energy at 298.15 K (kcal/mol): -1501.884433163