Molecule SMILES: OCC1C2C(O)C(=O)N12
Rotational constants A, B, C (GHz): 2.30273, 1.45356, 1.32539
Dipole moment mu (Debye): 3.1058
Isotropic polarizability alpha (Bohr^3): 64.41
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1040.5702
Zero-point vibrational energy (Hartree): 0.123098
Internal energy at 0 K (Hartree): -474.980702
Internal energy at 298.15 K (Hartree): -474.972057
Enthalpy at 298.15 K (Hartree): -474.971113
Free energy at 298.15 K (Hartree): -475.014447
Heat capacity at 298.15 K (cal/mol K): 31.389
Atomization energy at 0 K (kcal/mol): -1548.2736634971
Atomization energy at 298.15 K (kcal/mol): -1557.0688296411
Atomization enthalpy at 298.15 K (kcal/mol): -1565.9587496441
Atomization free energy at 298.15 K (kcal/mol): -1439.4303449201