Molecule SMILES: NC(=O)C1C2OC(=O)C12
Rotational constants A, B, C (GHz): 3.09554, 1.32779, 1.21052
Dipole moment mu (Debye): 3.0011
Isotropic polarizability alpha (Bohr^3): 62.09
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1027.1545
Zero-point vibrational energy (Hartree): 0.100885
Internal energy at 0 K (Hartree): -473.845016
Internal energy at 298.15 K (Hartree): -473.837379
Enthalpy at 298.15 K (Hartree): -473.836435
Free energy at 298.15 K (Hartree): -473.877829
Heat capacity at 298.15 K (cal/mol K): 28.489
Atomization energy at 0 K (kcal/mol): -1463.472097237
Atomization energy at 298.15 K (kcal/mol): -1471.122686965
Atomization enthalpy at 298.15 K (kcal/mol): -1478.826614958
Atomization free energy at 298.15 K (kcal/mol): -1367.414902044