Molecule SMILES: CC(CO)CN1CC1
Rotational constants A, B, C (GHz): 4.81725, 0.9371, 0.88585
Dipole moment mu (Debye): 1.2073
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1367.7496
Zero-point vibrational energy (Hartree): 0.187562
Internal energy at 0 K (Hartree): -366.225915
Internal energy at 298.15 K (Hartree): -366.21648
Enthalpy at 298.15 K (Hartree): -366.215536
Free energy at 298.15 K (Hartree): -366.260429
Heat capacity at 298.15 K (cal/mol K): 34.177
Atomization energy at 0 K (kcal/mol): -1878.318924646
Atomization energy at 298.15 K (kcal/mol): -1891.061749909
Atomization enthalpy at 298.15 K (kcal/mol): -1902.917277446
Atomization free energy at 298.15 K (kcal/mol): -1739.484440923