Molecule SMILES: CC(C)(C)OC(=O)N
Rotational constants A, B, C (GHz): 3.34829, 1.45929, 1.31666
Dipole moment mu (Debye): 2.2749
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1037.7624
Zero-point vibrational energy (Hartree): 0.16287
Internal energy at 0 K (Hartree): -402.262218
Internal energy at 298.15 K (Hartree): -402.252629
Enthalpy at 298.15 K (Hartree): -402.251685
Free energy at 298.15 K (Hartree): -402.295812
Heat capacity at 298.15 K (cal/mol K): 35.611
Atomization energy at 0 K (kcal/mol): -1764.7661510241
Atomization energy at 298.15 K (kcal/mol): -1775.634606904
Atomization enthalpy at 298.15 K (kcal/mol): -1786.304142431
Atomization free energy at 298.15 K (kcal/mol): -1638.469297121