Molecule SMILES: CCC12CN1CC2O
Rotational constants A, B, C (GHz): 2.96569, 1.84644, 1.4136
Dipole moment mu (Debye): 1.7763
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 961.3849
Zero-point vibrational energy (Hartree): 0.165097
Internal energy at 0 K (Hartree): -365.018378
Internal energy at 298.15 K (Hartree): -365.010047
Enthalpy at 298.15 K (Hartree): -365.009103
Free energy at 298.15 K (Hartree): -365.051085
Heat capacity at 298.15 K (cal/mol K): 31.233
Atomization energy at 0 K (kcal/mol): -1748.430209227
Atomization energy at 298.15 K (kcal/mol): -1760.088698938
Atomization enthalpy at 298.15 K (kcal/mol): -1770.758234465
Atomization free energy at 298.15 K (kcal/mol): -1621.8327785131