Molecule SMILES: CC(CO)N1C2CCC12
Rotational constants A, B, C (GHz): 3.01636, 1.15847, 1.0337
Dipole moment mu (Debye): 2.7936
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 1268.7155
Zero-point vibrational energy (Hartree): 0.194192
Internal energy at 0 K (Hartree): -404.299222
Internal energy at 298.15 K (Hartree): -404.290109
Enthalpy at 298.15 K (Hartree): -404.289165
Free energy at 298.15 K (Hartree): -404.333133
Heat capacity at 298.15 K (cal/mol K): 35.04
Atomization energy at 0 K (kcal/mol): -2020.471675961
Atomization energy at 298.15 K (kcal/mol): -2034.305739375
Atomization enthalpy at 298.15 K (kcal/mol): -2046.7536354081
Atomization free energy at 298.15 K (kcal/mol): -1872.131685906