Molecule SMILES: COC(=O)NC1CC1C
Rotational constants A, B, C (GHz): 3.70255, 0.90528, 0.83055
Dipole moment mu (Debye): 2.0488
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1472.291
Zero-point vibrational energy (Hartree): 0.169638
Internal energy at 0 K (Hartree): -440.315477
Internal energy at 298.15 K (Hartree): -440.305248
Enthalpy at 298.15 K (Hartree): -440.304303
Free energy at 298.15 K (Hartree): -440.351746
Heat capacity at 298.15 K (cal/mol K): 35.798
Atomization energy at 0 K (kcal/mol): -1894.338601907
Atomization energy at 298.15 K (kcal/mol): -1905.69463228
Atomization enthalpy at 298.15 K (kcal/mol): -1916.955908794
Atomization free energy at 298.15 K (kcal/mol): -1760.593216174