Molecule SMILES: CCNC(=O)C1CC1C
Rotational constants A, B, C (GHz): 3.90928, 0.79476, 0.75723
Dipole moment mu (Debye): 3.2536
Isotropic polarizability alpha (Bohr^3): 86.13
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1647.7318
Zero-point vibrational energy (Hartree): 0.193527
Internal energy at 0 K (Hartree): -404.383055
Internal energy at 298.15 K (Hartree): -404.372699
Enthalpy at 298.15 K (Hartree): -404.371755
Free energy at 298.15 K (Hartree): -404.419528
Heat capacity at 298.15 K (cal/mol K): 37.5
Atomization energy at 0 K (kcal/mol): -2073.077637958
Atomization energy at 298.15 K (kcal/mol): -2086.131707685
Atomization enthalpy at 298.15 K (kcal/mol): -2098.579603718
Atomization free energy at 298.15 K (kcal/mol): -1926.345325961