Molecule SMILES: CC(C)C1OC(=O)C1N
Rotational constants A, B, C (GHz): 2.61913, 1.23514, 0.92786
Dipole moment mu (Debye): 3.0831
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1300.0511
Zero-point vibrational energy (Hartree): 0.170189
Internal energy at 0 K (Hartree): -440.314163
Internal energy at 298.15 K (Hartree): -440.304387
Enthalpy at 298.15 K (Hartree): -440.303443
Free energy at 298.15 K (Hartree): -440.348809
Heat capacity at 298.15 K (cal/mol K): 35.76
Atomization energy at 0 K (kcal/mol): -1893.5140550811
Atomization energy at 298.15 K (kcal/mol): -1905.1543470311
Atomization enthalpy at 298.15 K (kcal/mol): -1916.4162510541
Atomization free energy at 298.15 K (kcal/mol): -1758.750222241