Molecule SMILES: CC(C)(C(=O)NC=O)O
Rotational constants A, B, C (GHz): 3.08047, 1.02541, 0.92425
Dipole moment mu (Debye): 5.0417
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1321.9556
Zero-point vibrational energy (Hartree): 0.14437
Internal energy at 0 K (Hartree): -476.279476
Internal energy at 298.15 K (Hartree): -476.2693
Enthalpy at 298.15 K (Hartree): -476.268356
Free energy at 298.15 K (Hartree): -476.314985
Heat capacity at 298.15 K (cal/mol K): 36.222
Atomization energy at 0 K (kcal/mol): -1735.4144175491
Atomization energy at 298.15 K (kcal/mol): -1745.025972902
Atomization enthalpy at 298.15 K (kcal/mol): -1755.101884915
Atomization free energy at 298.15 K (kcal/mol): -1614.3070630761