Molecule SMILES: CC1C2OC(=O)N(C)C12
Rotational constants A, B, C (GHz): 2.45098, 1.63237, 1.36349
Dipole moment mu (Debye): 4.6803
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 1031.4447
Zero-point vibrational energy (Hartree): 0.14793
Internal energy at 0 K (Hartree): -439.119123
Internal energy at 298.15 K (Hartree): -439.110574
Enthalpy at 298.15 K (Hartree): -439.109629
Free energy at 298.15 K (Hartree): -439.152524
Heat capacity at 298.15 K (cal/mol K): 31.225
Atomization energy at 0 K (kcal/mol): -1771.4673196351
Atomization energy at 298.15 K (kcal/mol): -1782.10045964
Atomization enthalpy at 298.15 K (kcal/mol): -1792.175744144
Atomization free energy at 298.15 K (kcal/mol): -1649.293199862