Molecule SMILES: CC1C(O)CCC2CN12
Rotational constants A, B, C (GHz): 2.14111, 1.84304, 1.31858
Dipole moment mu (Debye): 2.3512
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1080.2666
Zero-point vibrational energy (Hartree): 0.195895
Internal energy at 0 K (Hartree): -404.332286
Internal energy at 298.15 K (Hartree): -404.323677
Enthalpy at 298.15 K (Hartree): -404.322733
Free energy at 298.15 K (Hartree): -404.364805
Heat capacity at 298.15 K (cal/mol K): 34.471
Atomization energy at 0 K (kcal/mol): -2041.2196335371
Atomization energy at 298.15 K (kcal/mol): -2055.369961487
Atomization enthalpy at 298.15 K (kcal/mol): -2067.81785752
Atomization free energy at 298.15 K (kcal/mol): -1892.006150954