Molecule SMILES: NC(=O)C1OCC(=O)O1
Rotational constants A, B, C (GHz): 3.30795, 1.298, 1.07266
Dipole moment mu (Debye): 1.3424
Isotropic polarizability alpha (Bohr^3): 57.82
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1075.7248
Zero-point vibrational energy (Hartree): 0.100754
Internal energy at 0 K (Hartree): -511.020935
Internal energy at 298.15 K (Hartree): -511.012837
Enthalpy at 298.15 K (Hartree): -511.011893
Free energy at 298.15 K (Hartree): -511.05517
Heat capacity at 298.15 K (cal/mol K): 28.78
Atomization energy at 0 K (kcal/mol): -1437.1870002451
Atomization energy at 298.15 K (kcal/mol): -1444.547680815
Atomization enthalpy at 298.15 K (kcal/mol): -1452.251608808
Atomization free energy at 298.15 K (kcal/mol): -1341.766099178