Molecule SMILES: CC1C(=O)NC11CC1
Rotational constants A, B, C (GHz): 3.5269, 1.75912, 1.34619
Dipole moment mu (Debye): 3.6133
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 938.6416
Zero-point vibrational energy (Hartree): 0.141408
Internal energy at 0 K (Hartree): -363.87197
Internal energy at 298.15 K (Hartree): -363.86397
Enthalpy at 298.15 K (Hartree): -363.863026
Free energy at 298.15 K (Hartree): -363.904303
Heat capacity at 298.15 K (cal/mol K): 29.86
Atomization energy at 0 K (kcal/mol): -1656.900491469
Atomization energy at 298.15 K (kcal/mol): -1666.989581171
Atomization enthalpy at 298.15 K (kcal/mol): -1676.473124688
Atomization free energy at 298.15 K (kcal/mol): -1543.4393341611