Molecule SMILES: C1C(=O)CN1C(=O)CO
Rotational constants A, B, C (GHz): 5.01172, 0.84471, 0.73366
Dipole moment mu (Debye): 2.1267
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1444.7249
Zero-point vibrational energy (Hartree): 0.122185
Internal energy at 0 K (Hartree): -475.042239
Internal energy at 298.15 K (Hartree): -475.033279
Enthalpy at 298.15 K (Hartree): -475.032335
Free energy at 298.15 K (Hartree): -475.077653
Heat capacity at 298.15 K (cal/mol K): 31.209
Atomization energy at 0 K (kcal/mol): -1586.88868483
Atomization energy at 298.15 K (kcal/mol): -1595.486185639
Atomization enthalpy at 298.15 K (kcal/mol): -1604.376105642
Atomization free energy at 298.15 K (kcal/mol): -1479.092678774