Molecule SMILES: C1C(CC1=O)OC(=O)N
Rotational constants A, B, C (GHz): 5.10738, 0.82666, 0.76781
Dipole moment mu (Debye): 4.0803
Isotropic polarizability alpha (Bohr^3): 66.2
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1428.8011
Zero-point vibrational energy (Hartree): 0.122478
Internal energy at 0 K (Hartree): -475.074137
Internal energy at 298.15 K (Hartree): -475.065257
Enthalpy at 298.15 K (Hartree): -475.064313
Free energy at 298.15 K (Hartree): -475.108982
Heat capacity at 298.15 K (cal/mol K): 31.994
Atomization energy at 0 K (kcal/mol): -1606.9049669121
Atomization energy at 298.15 K (kcal/mol): -1615.552668441
Atomization enthalpy at 298.15 K (kcal/mol): -1624.442588444
Atomization free energy at 298.15 K (kcal/mol): -1498.751908235