Molecule SMILES: CC(C)OC(=O)N(C)C
Rotational constants A, B, C (GHz): 3.03513, 0.96272, 0.82247
Dipole moment mu (Debye): 2.2029
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1522.8593
Zero-point vibrational energy (Hartree): 0.191243
Internal energy at 0 K (Hartree): -441.539018
Internal energy at 298.15 K (Hartree): -441.52761
Enthalpy at 298.15 K (Hartree): -441.526666
Free energy at 298.15 K (Hartree): -441.57648
Heat capacity at 298.15 K (cal/mol K): 39.306
Atomization energy at 0 K (kcal/mol): -2034.2699713621
Atomization energy at 298.15 K (kcal/mol): -2046.663274112
Atomization enthalpy at 298.15 K (kcal/mol): -2059.111170145
Atomization free energy at 298.15 K (kcal/mol): -1887.902242094