Molecule SMILES: C1CN(C1=O)C(=O)CO
Rotational constants A, B, C (GHz): 3.05766, 1.18723, 0.86919
Dipole moment mu (Debye): 2.4351
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1266.7266
Zero-point vibrational energy (Hartree): 0.122955
Internal energy at 0 K (Hartree): -475.063611
Internal energy at 298.15 K (Hartree): -475.054559
Enthalpy at 298.15 K (Hartree): -475.053615
Free energy at 298.15 K (Hartree): -475.09829
Heat capacity at 298.15 K (cal/mol K): 31.331
Atomization energy at 0 K (kcal/mol): -1600.299807178
Atomization energy at 298.15 K (kcal/mol): -1608.839577159
Atomization enthalpy at 298.15 K (kcal/mol): -1617.729497162
Atomization free energy at 298.15 K (kcal/mol): -1492.0425820071