Molecule SMILES: NC(=O)C1COC(=O)O1
Rotational constants A, B, C (GHz): 3.28789, 1.29634, 1.05267
Dipole moment mu (Debye): 2.4671
Isotropic polarizability alpha (Bohr^3): 57.6
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1084.3491
Zero-point vibrational energy (Hartree): 0.101897
Internal energy at 0 K (Hartree): -511.043128
Internal energy at 298.15 K (Hartree): -511.035259
Enthalpy at 298.15 K (Hartree): -511.034315
Free energy at 298.15 K (Hartree): -511.076536
Heat capacity at 298.15 K (cal/mol K): 28.202
Atomization energy at 0 K (kcal/mol): -1451.1133074821
Atomization energy at 298.15 K (kcal/mol): -1458.617687613
Atomization enthalpy at 298.15 K (kcal/mol): -1466.3216156061
Atomization free energy at 298.15 K (kcal/mol): -1355.173456472