Molecule SMILES: CC1C(O)CN(C)C1=O
Rotational constants A, B, C (GHz): 2.26694, 1.60306, 1.08011
Dipole moment mu (Debye): 4.6565
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1172.4102
Zero-point vibrational energy (Hartree): 0.170741
Internal energy at 0 K (Hartree): -440.33481
Internal energy at 298.15 K (Hartree): -440.325254
Enthalpy at 298.15 K (Hartree): -440.32431
Free energy at 298.15 K (Hartree): -440.369013
Heat capacity at 298.15 K (cal/mol K): 34.917
Atomization energy at 0 K (kcal/mol): -1906.470233404
Atomization energy at 298.15 K (kcal/mol): -1918.248577334
Atomization enthalpy at 298.15 K (kcal/mol): -1929.510481357
Atomization free energy at 298.15 K (kcal/mol): -1771.428414077