Molecule SMILES: CC1OCC1N1CC1
Rotational constants A, B, C (GHz): 3.68629, 1.60523, 1.24108
Dipole moment mu (Debye): 2.5617
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1012.8135
Zero-point vibrational energy (Hartree): 0.165091
Internal energy at 0 K (Hartree): -365.009498
Internal energy at 298.15 K (Hartree): -365.001352
Enthalpy at 298.15 K (Hartree): -365.000408
Free energy at 298.15 K (Hartree): -365.042748
Heat capacity at 298.15 K (cal/mol K): 29.762
Atomization energy at 0 K (kcal/mol): -1742.8579293071
Atomization energy at 298.15 K (kcal/mol): -1754.632508183
Atomization enthalpy at 298.15 K (kcal/mol): -1765.30204371
Atomization free energy at 298.15 K (kcal/mol): -1616.60123598