Molecule SMILES: CC(=O)C1NC11CCC1
Rotational constants A, B, C (GHz): 3.06351, 1.08165, 1.03893
Dipole moment mu (Debye): 3.8195
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1287.923
Zero-point vibrational energy (Hartree): 0.1698
Internal energy at 0 K (Hartree): -403.13242
Internal energy at 298.15 K (Hartree): -403.123271
Enthalpy at 298.15 K (Hartree): -403.122327
Free energy at 298.15 K (Hartree): -403.166929
Heat capacity at 298.15 K (cal/mol K): 33.875
Atomization energy at 0 K (kcal/mol): -1916.144539657
Atomization energy at 298.15 K (kcal/mol): -1928.178907259
Atomization enthalpy at 298.15 K (kcal/mol): -1939.440811282
Atomization free energy at 298.15 K (kcal/mol): -1781.550761756