Molecule SMILES: O=C1NC(=O)C2CC1O2
Rotational constants A, B, C (GHz): 2.65034, 1.8548, 1.29794
Dipole moment mu (Debye): 2.4065
Isotropic polarizability alpha (Bohr^3): 62.07
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 930.8992
Zero-point vibrational energy (Hartree): 0.103208
Internal energy at 0 K (Hartree): -473.867567
Internal energy at 298.15 K (Hartree): -473.860931
Enthalpy at 298.15 K (Hartree): -473.859986
Free energy at 298.15 K (Hartree): -473.898739
Heat capacity at 298.15 K (cal/mol K): 25.719
Atomization energy at 0 K (kcal/mol): -1477.6230526961
Atomization energy at 298.15 K (kcal/mol): -1485.901778933
Atomization enthalpy at 298.15 K (kcal/mol): -1493.605079417
Atomization free energy at 298.15 K (kcal/mol): -1380.536115234