Molecule SMILES: CC1(C)OC(=O)C1N
Rotational constants A, B, C (GHz): 2.82202, 1.87819, 1.49787
Dipole moment mu (Debye): 3.3092
Isotropic polarizability alpha (Bohr^3): 64.14
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 916.7426
Zero-point vibrational energy (Hartree): 0.141002
Internal energy at 0 K (Hartree): -401.031639
Internal energy at 298.15 K (Hartree): -401.023037
Enthalpy at 298.15 K (Hartree): -401.022093
Free energy at 298.15 K (Hartree): -401.064332
Heat capacity at 298.15 K (cal/mol K): 31.547
Atomization energy at 0 K (kcal/mol): -1620.418373227
Atomization energy at 298.15 K (kcal/mol): -1630.129075002
Atomization enthalpy at 298.15 K (kcal/mol): -1639.612618519
Atomization free energy at 298.15 K (kcal/mol): -1506.927095487