Molecule SMILES: CC(O)C1(C)NC1CO
Rotational constants A, B, C (GHz): 2.50237, 1.01111, 0.92196
Dipole moment mu (Debye): 3.3671
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1413.6313
Zero-point vibrational energy (Hartree): 0.192153
Internal energy at 0 K (Hartree): -441.455315
Internal energy at 298.15 K (Hartree): -441.44454
Enthalpy at 298.15 K (Hartree): -441.443596
Free energy at 298.15 K (Hartree): -441.491524
Heat capacity at 298.15 K (cal/mol K): 39.529
Atomization energy at 0 K (kcal/mol): -1981.745585535
Atomization energy at 298.15 K (kcal/mol): -1994.5361014821
Atomization enthalpy at 298.15 K (kcal/mol): -2006.983997515
Atomization free energy at 298.15 K (kcal/mol): -1834.5915874901