Molecule SMILES: NC12C(O)C1OC2=O
Rotational constants A, B, C (GHz): 2.75026, 2.27445, 1.6966
Dipole moment mu (Debye): 2.6837
Isotropic polarizability alpha (Bohr^3): 54.07
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 783.312
Zero-point vibrational energy (Hartree): 0.095127
Internal energy at 0 K (Hartree): -435.713721
Internal energy at 298.15 K (Hartree): -435.706644
Enthalpy at 298.15 K (Hartree): -435.7057
Free energy at 298.15 K (Hartree): -435.744794
Heat capacity at 298.15 K (cal/mol K): 26.709
Atomization energy at 0 K (kcal/mol): -1284.9313540301
Atomization energy at 298.15 K (kcal/mol): -1292.044168545
Atomization enthalpy at 298.15 K (kcal/mol): -1299.155728042
Atomization free energy at 298.15 K (kcal/mol): -1196.909411582