Molecule SMILES: CCNC(=O)C1(CC1)C
Rotational constants A, B, C (GHz): 3.22738, 0.9617, 0.8458
Dipole moment mu (Debye): 3.3459
Isotropic polarizability alpha (Bohr^3): 84.67
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1487.5107
Zero-point vibrational energy (Hartree): 0.193256
Internal energy at 0 K (Hartree): -404.382989
Internal energy at 298.15 K (Hartree): -404.372684
Enthalpy at 298.15 K (Hartree): -404.37174
Free energy at 298.15 K (Hartree): -404.419401
Heat capacity at 298.15 K (cal/mol K): 37.834
Atomization energy at 0 K (kcal/mol): -2073.036222364
Atomization energy at 298.15 K (kcal/mol): -2086.12229505
Atomization enthalpy at 298.15 K (kcal/mol): -2098.570191083
Atomization free energy at 298.15 K (kcal/mol): -1926.265632318