Molecule SMILES: CC(C)(C1CC1)C(=O)N
Rotational constants A, B, C (GHz): 2.44465, 1.31955, 1.08225
Dipole moment mu (Debye): 3.4802
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1229.7047
Zero-point vibrational energy (Hartree): 0.192664
Internal energy at 0 K (Hartree): -404.376718
Internal energy at 298.15 K (Hartree): -404.366347
Enthalpy at 298.15 K (Hartree): -404.365403
Free energy at 298.15 K (Hartree): -404.41214
Heat capacity at 298.15 K (cal/mol K): 39.068
Atomization energy at 0 K (kcal/mol): -2069.1011134251
Atomization energy at 298.15 K (kcal/mol): -2082.1457705171
Atomization enthalpy at 298.15 K (kcal/mol): -2094.59366655
Atomization free energy at 298.15 K (kcal/mol): -1921.7092894691