Molecule SMILES: OCCC12CC1N1CC21
Rotational constants A, B, C (GHz): 4.03389, 0.92116, 0.86019
Dipole moment mu (Debye): 2.5148
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1395.2215
Zero-point vibrational energy (Hartree): 0.170467
Internal energy at 0 K (Hartree): -403.049885
Internal energy at 298.15 K (Hartree): -403.04123
Enthalpy at 298.15 K (Hartree): -403.040286
Free energy at 298.15 K (Hartree): -403.083607
Heat capacity at 298.15 K (cal/mol K): 33.121
Atomization energy at 0 K (kcal/mol): -1864.3530843421
Atomization energy at 298.15 K (kcal/mol): -1876.6974413901
Atomization enthalpy at 298.15 K (kcal/mol): -1887.959345413
Atomization free energy at 298.15 K (kcal/mol): -1729.265456858