Molecule SMILES: C1C(CO1)NC(=O)C=O
Rotational constants A, B, C (GHz): 3.61328, 0.8519, 0.76668
Dipole moment mu (Debye): 0.6943
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0848
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 1453.468
Zero-point vibrational energy (Hartree): 0.123432
Internal energy at 0 K (Hartree): -475.028877
Internal energy at 298.15 K (Hartree): -475.020117
Enthalpy at 298.15 K (Hartree): -475.019172
Free energy at 298.15 K (Hartree): -475.064027
Heat capacity at 298.15 K (cal/mol K): 30.117
Atomization energy at 0 K (kcal/mol): -1578.5039095721
Atomization energy at 298.15 K (kcal/mol): -1587.226912181
Atomization enthalpy at 298.15 K (kcal/mol): -1596.116204675
Atomization free energy at 298.15 K (kcal/mol): -1470.5422411401