Molecule SMILES: NC(=O)C1C2OC2C1O
Rotational constants A, B, C (GHz): 2.643, 1.59228, 1.18373
Dipole moment mu (Debye): 2.9407
Isotropic polarizability alpha (Bohr^3): 63.94
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1027.6498
Zero-point vibrational energy (Hartree): 0.124523
Internal energy at 0 K (Hartree): -475.009112
Internal energy at 298.15 K (Hartree): -475.001177
Enthalpy at 298.15 K (Hartree): -475.000233
Free energy at 298.15 K (Hartree): -475.041902
Heat capacity at 298.15 K (cal/mol K): 30.347
Atomization energy at 0 K (kcal/mol): -1566.1011941871
Atomization energy at 298.15 K (kcal/mol): -1575.341891721
Atomization enthalpy at 298.15 K (kcal/mol): -1584.231811724
Atomization free energy at 298.15 K (kcal/mol): -1456.658604515