Molecule SMILES: CC(C)C1CC(=O)N1
Rotational constants A, B, C (GHz): 4.26564, 1.24154, 1.19329
Dipole moment mu (Debye): 3.8666
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1095.4964
Zero-point vibrational energy (Hartree): 0.164793
Internal energy at 0 K (Hartree): -365.095946
Internal energy at 298.15 K (Hartree): -365.087266
Enthalpy at 298.15 K (Hartree): -365.086322
Free energy at 298.15 K (Hartree): -365.129294
Heat capacity at 298.15 K (cal/mol K): 32.078
Atomization energy at 0 K (kcal/mol): -1797.1048273391
Atomization energy at 298.15 K (kcal/mol): -1808.5443164091
Atomization enthalpy at 298.15 K (kcal/mol): -1819.213851936
Atomization free energy at 298.15 K (kcal/mol): -1670.9096298941