Molecule SMILES: O=CC1NC(=O)C2OC12
Rotational constants A, B, C (GHz): 2.86725, 1.50599, 1.16626
Dipole moment mu (Debye): 4.8375
Isotropic polarizability alpha (Bohr^3): 62.08
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1014.4504
Zero-point vibrational energy (Hartree): 0.100736
Internal energy at 0 K (Hartree): -473.839195
Internal energy at 298.15 K (Hartree): -473.83176
Enthalpy at 298.15 K (Hartree): -473.830816
Free energy at 298.15 K (Hartree): -473.871608
Heat capacity at 298.15 K (cal/mol K): 27.226
Atomization energy at 0 K (kcal/mol): -1459.8193673481
Atomization energy at 298.15 K (kcal/mol): -1467.596713894
Atomization enthalpy at 298.15 K (kcal/mol): -1475.300641887
Atomization free energy at 298.15 K (kcal/mol): -1363.511168555