Molecule SMILES: CC1(CC1)COC(=O)N
Rotational constants A, B, C (GHz): 3.60525, 0.83406, 0.78736
Dipole moment mu (Debye): 2.4938
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1531.2332
Zero-point vibrational energy (Hartree): 0.169761
Internal energy at 0 K (Hartree): -440.324169
Internal energy at 298.15 K (Hartree): -440.314208
Enthalpy at 298.15 K (Hartree): -440.313264
Free energy at 298.15 K (Hartree): -440.360238
Heat capacity at 298.15 K (cal/mol K): 36.333
Atomization energy at 0 K (kcal/mol): -1899.792910135
Atomization energy at 298.15 K (kcal/mol): -1911.31711292
Atomization enthalpy at 298.15 K (kcal/mol): -1922.579016943
Atomization free energy at 298.15 K (kcal/mol): -1765.922022602