Molecule SMILES: CC(C)OC(=O)C1CN1
Rotational constants A, B, C (GHz): 3.98898, 0.84497, 0.79932
Dipole moment mu (Debye): 2.3355
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1529.3631
Zero-point vibrational energy (Hartree): 0.169735
Internal energy at 0 K (Hartree): -440.305479
Internal energy at 298.15 K (Hartree): -440.295672
Enthalpy at 298.15 K (Hartree): -440.294728
Free energy at 298.15 K (Hartree): -440.34089
Heat capacity at 298.15 K (cal/mol K): 35.156
Atomization energy at 0 K (kcal/mol): -1888.0647669251
Atomization energy at 298.15 K (kcal/mol): -1899.685606096
Atomization enthalpy at 298.15 K (kcal/mol): -1910.947510119
Atomization free energy at 298.15 K (kcal/mol): -1753.78097847