Molecule SMILES: CC(C)(CNC=O)OC
Rotational constants A, B, C (GHz): 2.93442, 0.91466, 0.84286
Dipole moment mu (Debye): 3.9699
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1486.4445
Zero-point vibrational energy (Hartree): 0.191228
Internal energy at 0 K (Hartree): -441.510502
Internal energy at 298.15 K (Hartree): -441.499375
Enthalpy at 298.15 K (Hartree): -441.49843
Free energy at 298.15 K (Hartree): -441.547661
Heat capacity at 298.15 K (cal/mol K): 39.453
Atomization energy at 0 K (kcal/mol): -2016.375924718
Atomization energy at 298.15 K (kcal/mol): -2028.9455574971
Atomization enthalpy at 298.15 K (kcal/mol): -2041.392826021
Atomization free energy at 298.15 K (kcal/mol): -1869.818060223