Molecule SMILES: CCC(C)NC(=O)OC
Rotational constants A, B, C (GHz): 2.71558, 0.86837, 0.76467
Dipole moment mu (Debye): 2.1945
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1632.6039
Zero-point vibrational energy (Hartree): 0.191954
Internal energy at 0 K (Hartree): -441.540747
Internal energy at 298.15 K (Hartree): -441.529408
Enthalpy at 298.15 K (Hartree): -441.528464
Free energy at 298.15 K (Hartree): -441.579123
Heat capacity at 298.15 K (cal/mol K): 39.116
Atomization energy at 0 K (kcal/mol): -2035.3549344231
Atomization energy at 298.15 K (kcal/mol): -2047.791535294
Atomization enthalpy at 298.15 K (kcal/mol): -2060.239431327
Atomization free energy at 298.15 K (kcal/mol): -1889.560748381