Molecule SMILES: CC(NC=O)C(=O)CO
Rotational constants A, B, C (GHz): 3.81549, 0.81822, 0.73958
Dipole moment mu (Debye): 1.1662
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1517.8395
Zero-point vibrational energy (Hartree): 0.145077
Internal energy at 0 K (Hartree): -476.263712
Internal energy at 298.15 K (Hartree): -476.25356
Enthalpy at 298.15 K (Hartree): -476.252616
Free energy at 298.15 K (Hartree): -476.300394
Heat capacity at 298.15 K (cal/mol K): 35.119
Atomization energy at 0 K (kcal/mol): -1725.522365673
Atomization energy at 298.15 K (kcal/mol): -1735.148981242
Atomization enthalpy at 298.15 K (kcal/mol): -1745.224893255
Atomization free energy at 298.15 K (kcal/mol): -1605.151079257