Molecule SMILES: CC(CO)C1CC2NC12
Rotational constants A, B, C (GHz): 3.05211, 1.037, 0.86998
Dipole moment mu (Debye): 2.4765
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1393.8734
Zero-point vibrational energy (Hartree): 0.194307
Internal energy at 0 K (Hartree): -404.297385
Internal energy at 298.15 K (Hartree): -404.288002
Enthalpy at 298.15 K (Hartree): -404.287057
Free energy at 298.15 K (Hartree): -404.331711
Heat capacity at 298.15 K (cal/mol K): 35.661
Atomization energy at 0 K (kcal/mol): -2019.3189419281
Atomization energy at 298.15 K (kcal/mol): -2032.983577912
Atomization enthalpy at 298.15 K (kcal/mol): -2045.430846436
Atomization free energy at 298.15 K (kcal/mol): -1871.239368108