Molecule SMILES: CC(=O)C12CC3CC1N23
Rotational constants A, B, C (GHz): 3.65085, 1.37451, 1.14349
Dipole moment mu (Debye): 3.8007
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1094.9919
Zero-point vibrational energy (Hartree): 0.147563
Internal energy at 0 K (Hartree): -401.911445
Internal energy at 298.15 K (Hartree): -401.903532
Enthalpy at 298.15 K (Hartree): -401.902588
Free energy at 298.15 K (Hartree): -401.944307
Heat capacity at 298.15 K (cal/mol K): 30.094
Atomization energy at 0 K (kcal/mol): -1777.8233582961
Atomization energy at 298.15 K (kcal/mol): -1788.856221534
Atomization enthalpy at 298.15 K (kcal/mol): -1798.932133547
Atomization free energy at 298.15 K (kcal/mol): -1655.567034844