Molecule SMILES: N#CC12OCC3C1CC23
Rotational constants A, B, C (GHz): 3.02432, 1.80427, 1.31633
Dipole moment mu (Debye): 5.0259
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 945.981
Zero-point vibrational energy (Hartree): 0.126381
Internal energy at 0 K (Hartree): -400.713741
Internal energy at 298.15 K (Hartree): -400.707125
Enthalpy at 298.15 K (Hartree): -400.706181
Free energy at 298.15 K (Hartree): -400.744645
Heat capacity at 298.15 K (cal/mol K): 26.603
Atomization energy at 0 K (kcal/mol): -1654.1049388741
Atomization energy at 298.15 K (kcal/mol): -1664.174575797
Atomization enthalpy at 298.15 K (kcal/mol): -1673.0644958
Atomization free energy at 298.15 K (kcal/mol): -1543.990914572