Molecule SMILES: OCC1C2NC(=O)C12O
Rotational constants A, B, C (GHz): 2.14116, 1.41048, 1.30707
Dipole moment mu (Debye): 4.1763
Isotropic polarizability alpha (Bohr^3): 65.41
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1072.9327
Zero-point vibrational energy (Hartree): 0.123066
Internal energy at 0 K (Hartree): -474.991578
Internal energy at 298.15 K (Hartree): -474.982841
Enthalpy at 298.15 K (Hartree): -474.981897
Free energy at 298.15 K (Hartree): -475.025246
Heat capacity at 298.15 K (cal/mol K): 32.021
Atomization energy at 0 K (kcal/mol): -1555.0984513811
Atomization energy at 298.15 K (kcal/mol): -1563.835886697
Atomization enthalpy at 298.15 K (kcal/mol): -1572.7258067
Atomization free energy at 298.15 K (kcal/mol): -1446.206814611