Molecule SMILES: CN1C2C(O)C2OC1=O
Rotational constants A, B, C (GHz): 2.48467, 1.75019, 1.44212
Dipole moment mu (Debye): 4.1074
Isotropic polarizability alpha (Bohr^3): 64.31
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 955.3016
Zero-point vibrational energy (Hartree): 0.124397
Internal energy at 0 K (Hartree): -475.040174
Internal energy at 298.15 K (Hartree): -475.031996
Enthalpy at 298.15 K (Hartree): -475.031052
Free energy at 298.15 K (Hartree): -475.073098
Heat capacity at 298.15 K (cal/mol K): 29.844
Atomization energy at 0 K (kcal/mol): -1585.592878745
Atomization energy at 298.15 K (kcal/mol): -1594.681091592
Atomization enthalpy at 298.15 K (kcal/mol): -1603.571011595
Atomization free energy at 298.15 K (kcal/mol): -1476.234375279