Molecule SMILES: CC(C)(C)OCC(=O)N
Rotational constants A, B, C (GHz): 3.10711, 0.84395, 0.78264
Dipole moment mu (Debye): 3.8066
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0417
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1572.2073
Zero-point vibrational energy (Hartree): 0.190329
Internal energy at 0 K (Hartree): -441.526272
Internal energy at 298.15 K (Hartree): -441.514916
Enthalpy at 298.15 K (Hartree): -441.513971
Free energy at 298.15 K (Hartree): -441.564336
Heat capacity at 298.15 K (cal/mol K): 40.893
Atomization energy at 0 K (kcal/mol): -2026.2717416481
Atomization energy at 298.15 K (kcal/mol): -2038.6976748661
Atomization enthalpy at 298.15 K (kcal/mol): -2051.1449433901
Atomization free energy at 298.15 K (kcal/mol): -1880.2817727981