Molecule SMILES: C1=C(NC(=O)C1=O)CO
Rotational constants A, B, C (GHz): 3.51317, 1.1098, 0.84785
Dipole moment mu (Debye): 7.5856
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0856
HOMO-LUMO gap (Hartree): 0.1507
Electronic spatial extent r2 (Bohr^2): 1254.9272
Zero-point vibrational energy (Hartree): 0.099743
Internal energy at 0 K (Hartree): -473.867414
Internal energy at 298.15 K (Hartree): -473.858807
Enthalpy at 298.15 K (Hartree): -473.857862
Free energy at 298.15 K (Hartree): -473.901517
Heat capacity at 298.15 K (cal/mol K): 30.193
Atomization energy at 0 K (kcal/mol): -1477.5270438191
Atomization energy at 298.15 K (kcal/mol): -1484.5689498171
Atomization enthalpy at 298.15 K (kcal/mol): -1492.2722503011
Atomization free energy at 298.15 K (kcal/mol): -1382.2793352361