Molecule SMILES: C1CC(C1)(CO)C(=O)N
Rotational constants A, B, C (GHz): 1.96491, 1.68479, 1.10225
Dipole moment mu (Debye): 4.1714
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1160.6084
Zero-point vibrational energy (Hartree): 0.17121
Internal energy at 0 K (Hartree): -440.307683
Internal energy at 298.15 K (Hartree): -440.298311
Enthalpy at 298.15 K (Hartree): -440.297366
Free energy at 298.15 K (Hartree): -440.342035
Heat capacity at 298.15 K (cal/mol K): 35.428
Atomization energy at 0 K (kcal/mol): -1889.447796761
Atomization energy at 298.15 K (kcal/mol): -1901.3416023471
Atomization enthalpy at 298.15 K (kcal/mol): -1912.602878861
Atomization free energy at 298.15 K (kcal/mol): -1754.499476275