Molecule SMILES: O=C(C1CCO1)N1CC1
Rotational constants A, B, C (GHz): 3.40182, 1.21384, 1.00291
Dipole moment mu (Debye): 1.8327
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1208.3174
Zero-point vibrational energy (Hartree): 0.14766
Internal energy at 0 K (Hartree): -439.056126
Internal energy at 298.15 K (Hartree): -439.047536
Enthalpy at 298.15 K (Hartree): -439.046592
Free energy at 298.15 K (Hartree): -439.09061
Heat capacity at 298.15 K (cal/mol K): 30.488
Atomization energy at 0 K (kcal/mol): -1731.9361351621
Atomization energy at 298.15 K (kcal/mol): -1742.543547298
Atomization enthalpy at 298.15 K (kcal/mol): -1752.619459311
Atomization free energy at 298.15 K (kcal/mol): -1610.441607636