Molecule SMILES: CC(CO)(NC=O)C=O
Rotational constants A, B, C (GHz): 2.7497, 1.14037, 1.01668
Dipole moment mu (Debye): 3.0065
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1222.6448
Zero-point vibrational energy (Hartree): 0.145028
Internal energy at 0 K (Hartree): -476.250186
Internal energy at 298.15 K (Hartree): -476.240215
Enthalpy at 298.15 K (Hartree): -476.239271
Free energy at 298.15 K (Hartree): -476.285116
Heat capacity at 298.15 K (cal/mol K): 35.504
Atomization energy at 0 K (kcal/mol): -1717.034678939
Atomization energy at 298.15 K (kcal/mol): -1726.774873637
Atomization enthalpy at 298.15 K (kcal/mol): -1736.85078565
Atomization free energy at 298.15 K (kcal/mol): -1595.5639967551