Molecule SMILES: N#CCC12CC1OCC2
Rotational constants A, B, C (GHz): 3.91241, 1.06126, 0.96275
Dipole moment mu (Debye): 2.6178
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1231.3455
Zero-point vibrational energy (Hartree): 0.148794
Internal energy at 0 K (Hartree): -401.952326
Internal energy at 298.15 K (Hartree): -401.944276
Enthalpy at 298.15 K (Hartree): -401.943332
Free energy at 298.15 K (Hartree): -401.985397
Heat capacity at 298.15 K (cal/mol K): 30.453
Atomization energy at 0 K (kcal/mol): -1803.4765537251
Atomization energy at 298.15 K (kcal/mol): -1814.4234482301
Atomization enthalpy at 298.15 K (kcal/mol): -1824.499360243
Atomization free energy at 298.15 K (kcal/mol): -1681.351379654