Molecule SMILES: CC1CC2NC(=O)CC12
Rotational constants A, B, C (GHz): 2.75052, 1.42169, 1.23333
Dipole moment mu (Debye): 3.8206
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1102.9687
Zero-point vibrational energy (Hartree): 0.173182
Internal energy at 0 K (Hartree): -403.193912
Internal energy at 298.15 K (Hartree): -403.185829
Enthalpy at 298.15 K (Hartree): -403.184885
Free energy at 298.15 K (Hartree): -403.226858
Heat capacity at 298.15 K (cal/mol K): 31.68
Atomization energy at 0 K (kcal/mol): -1954.731323085
Atomization energy at 298.15 K (kcal/mol): -1967.4346152811
Atomization enthalpy at 298.15 K (kcal/mol): -1978.696519304
Atomization free energy at 298.15 K (kcal/mol): -1819.156748617