Molecule SMILES: CCN(C=O)C1CC1C
Rotational constants A, B, C (GHz): 1.80966, 1.45047, 0.99078
Dipole moment mu (Debye): 3.6451
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1324.7629
Zero-point vibrational energy (Hartree): 0.193124
Internal energy at 0 K (Hartree): -404.362176
Internal energy at 298.15 K (Hartree): -404.352047
Enthalpy at 298.15 K (Hartree): -404.351103
Free energy at 298.15 K (Hartree): -404.39775
Heat capacity at 298.15 K (cal/mol K): 36.931
Atomization energy at 0 K (kcal/mol): -2059.975877547
Atomization energy at 298.15 K (kcal/mol): -2073.1723918171
Atomization enthalpy at 298.15 K (kcal/mol): -2085.62028785
Atomization free energy at 298.15 K (kcal/mol): -1912.679434959