Molecule SMILES: CC1C(C=O)N(C)C1=O
Rotational constants A, B, C (GHz): 2.03566, 1.68502, 1.09208
Dipole moment mu (Debye): 3.6523
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1143.5522
Zero-point vibrational energy (Hartree): 0.145544
Internal energy at 0 K (Hartree): -439.118993
Internal energy at 298.15 K (Hartree): -439.109376
Enthalpy at 298.15 K (Hartree): -439.108431
Free energy at 298.15 K (Hartree): -439.153885
Heat capacity at 298.15 K (cal/mol K): 33.37
Atomization energy at 0 K (kcal/mol): -1771.385743465
Atomization energy at 298.15 K (kcal/mol): -1781.348703858
Atomization enthalpy at 298.15 K (kcal/mol): -1791.423988362
Atomization free energy at 298.15 K (kcal/mol): -1650.1472396111