Molecule SMILES: N#CCC1CC11COC1
Rotational constants A, B, C (GHz): 5.01696, 0.80081, 0.76089
Dipole moment mu (Debye): 2.334
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 1473.57
Zero-point vibrational energy (Hartree): 0.147367
Internal energy at 0 K (Hartree): -401.921908
Internal energy at 298.15 K (Hartree): -401.913241
Enthalpy at 298.15 K (Hartree): -401.912297
Free energy at 298.15 K (Hartree): -401.956208
Heat capacity at 298.15 K (cal/mol K): 31.267
Atomization energy at 0 K (kcal/mol): -1784.388984963
Atomization energy at 298.15 K (kcal/mol): -1794.9487064151
Atomization enthalpy at 298.15 K (kcal/mol): -1805.024618428
Atomization free energy at 298.15 K (kcal/mol): -1663.035019453