Molecule SMILES: OCC12NC(=O)C1C2O
Rotational constants A, B, C (GHz): 2.85505, 1.27522, 1.06046
Dipole moment mu (Debye): 3.629
Isotropic polarizability alpha (Bohr^3): 65.54
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1134.465
Zero-point vibrational energy (Hartree): 0.123296
Internal energy at 0 K (Hartree): -474.998631
Internal energy at 298.15 K (Hartree): -474.990003
Enthalpy at 298.15 K (Hartree): -474.989059
Free energy at 298.15 K (Hartree): -475.032043
Heat capacity at 298.15 K (cal/mol K): 31.917
Atomization energy at 0 K (kcal/mol): -1559.524272358
Atomization energy at 298.15 K (kcal/mol): -1568.330106155
Atomization enthalpy at 298.15 K (kcal/mol): -1577.220026158
Atomization free energy at 298.15 K (kcal/mol): -1450.471993284