Molecule SMILES: CC(C)OC(=O)C(C)N
Rotational constants A, B, C (GHz): 3.05874, 0.86661, 0.85166
Dipole moment mu (Debye): 2.1684
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1546.5299
Zero-point vibrational energy (Hartree): 0.191752
Internal energy at 0 K (Hartree): -441.529174
Internal energy at 298.15 K (Hartree): -441.518084
Enthalpy at 298.15 K (Hartree): -441.517139
Free energy at 298.15 K (Hartree): -441.565871
Heat capacity at 298.15 K (cal/mol K): 39.697
Atomization energy at 0 K (kcal/mol): -2028.0927727661
Atomization energy at 298.15 K (kcal/mol): -2040.685623378
Atomization enthalpy at 298.15 K (kcal/mol): -2053.132891902
Atomization free energy at 298.15 K (kcal/mol): -1881.244999113