Molecule SMILES: CC(=O)C1CC(=O)CN1
Rotational constants A, B, C (GHz): 3.55814, 1.02246, 0.88768
Dipole moment mu (Debye): 2.4351
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1316.7228
Zero-point vibrational energy (Hartree): 0.146595
Internal energy at 0 K (Hartree): -439.125202
Internal energy at 298.15 K (Hartree): -439.116193
Enthalpy at 298.15 K (Hartree): -439.115249
Free energy at 298.15 K (Hartree): -439.159908
Heat capacity at 298.15 K (cal/mol K): 32.38
Atomization energy at 0 K (kcal/mol): -1775.2819468461
Atomization energy at 298.15 K (kcal/mol): -1785.6264327111
Atomization enthalpy at 298.15 K (kcal/mol): -1795.702344724
Atomization free energy at 298.15 K (kcal/mol): -1653.9267263181