Molecule SMILES: O=C1NC2COC(=O)C12
Rotational constants A, B, C (GHz): 2.57846, 1.82791, 1.21836
Dipole moment mu (Debye): 6.4055
Isotropic polarizability alpha (Bohr^3): 62.32
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 964.0142
Zero-point vibrational energy (Hartree): 0.102488
Internal energy at 0 K (Hartree): -473.881093
Internal energy at 298.15 K (Hartree): -473.873981
Enthalpy at 298.15 K (Hartree): -473.873037
Free energy at 298.15 K (Hartree): -473.913225
Heat capacity at 298.15 K (cal/mol K): 26.287
Atomization energy at 0 K (kcal/mol): -1486.1107394301
Atomization energy at 298.15 K (kcal/mol): -1494.0907713831
Atomization enthalpy at 298.15 K (kcal/mol): -1501.794699376
Atomization free energy at 298.15 K (kcal/mol): -1389.626210608