Molecule SMILES: CC(CO)C1CN2CC12
Rotational constants A, B, C (GHz): 3.15103, 1.00754, 0.85388
Dipole moment mu (Debye): 1.9542
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1410.7988
Zero-point vibrational energy (Hartree): 0.193976
Internal energy at 0 K (Hartree): -404.294602
Internal energy at 298.15 K (Hartree): -404.285114
Enthalpy at 298.15 K (Hartree): -404.28417
Free energy at 298.15 K (Hartree): -404.329127
Heat capacity at 298.15 K (cal/mol K): 35.572
Atomization energy at 0 K (kcal/mol): -2017.5725843811
Atomization energy at 298.15 K (kcal/mol): -2031.1713319201
Atomization enthalpy at 298.15 K (kcal/mol): -2043.619227953
Atomization free energy at 298.15 K (kcal/mol): -1869.6178848521