Molecule SMILES: O=C1NC(=O)C2CC2O1
Rotational constants A, B, C (GHz): 2.56122, 1.80431, 1.15742
Dipole moment mu (Debye): 3.346
Isotropic polarizability alpha (Bohr^3): 63.05
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 990.7796
Zero-point vibrational energy (Hartree): 0.102853
Internal energy at 0 K (Hartree): -473.890276
Internal energy at 298.15 K (Hartree): -473.883327
Enthalpy at 298.15 K (Hartree): -473.882383
Free energy at 298.15 K (Hartree): -473.922003
Heat capacity at 298.15 K (cal/mol K): 26.432
Atomization energy at 0 K (kcal/mol): -1491.873154577
Atomization energy at 298.15 K (kcal/mol): -1499.955470497
Atomization enthalpy at 298.15 K (kcal/mol): -1507.65939849
Atomization free energy at 298.15 K (kcal/mol): -1395.13448461