Molecule SMILES: CC(C)(C(=O)N)OC
Rotational constants A, B, C (GHz): 2.97072, 1.64607, 1.38731
Dipole moment mu (Debye): 3.2067
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 992.9727
Zero-point vibrational energy (Hartree): 0.162527
Internal energy at 0 K (Hartree): -402.233631
Internal energy at 298.15 K (Hartree): -402.223648
Enthalpy at 298.15 K (Hartree): -402.222704
Free energy at 298.15 K (Hartree): -402.268516
Heat capacity at 298.15 K (cal/mol K): 35.81
Atomization energy at 0 K (kcal/mol): -1746.8275512411
Atomization energy at 298.15 K (kcal/mol): -1757.4487685751
Atomization enthalpy at 298.15 K (kcal/mol): -1768.118304102
Atomization free energy at 298.15 K (kcal/mol): -1621.3408114571