Molecule SMILES: CC(C)(C(=O)N)OC=O
Rotational constants A, B, C (GHz): 2.7518, 1.11422, 0.9598
Dipole moment mu (Debye): 0.5804
Isotropic polarizability alpha (Bohr^3): 69.43
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1263.7865
Zero-point vibrational energy (Hartree): 0.144308
Internal energy at 0 K (Hartree): -476.286963
Internal energy at 298.15 K (Hartree): -476.276702
Enthalpy at 298.15 K (Hartree): -476.275758
Free energy at 298.15 K (Hartree): -476.322417
Heat capacity at 298.15 K (cal/mol K): 36.639
Atomization energy at 0 K (kcal/mol): -1740.1125774321
Atomization energy at 298.15 K (kcal/mol): -1749.67079452
Atomization enthalpy at 298.15 K (kcal/mol): -1759.7467065331
Atomization free energy at 298.15 K (kcal/mol): -1618.970709964