Molecule SMILES: OCC1NC(=O)C11CO1
Rotational constants A, B, C (GHz): 2.54897, 1.29494, 0.94697
Dipole moment mu (Debye): 2.8119
Isotropic polarizability alpha (Bohr^3): 66.2
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1204.159
Zero-point vibrational energy (Hartree): 0.12313
Internal energy at 0 K (Hartree): -475.002283
Internal energy at 298.15 K (Hartree): -474.993604
Enthalpy at 298.15 K (Hartree): -474.99266
Free energy at 298.15 K (Hartree): -475.036059
Heat capacity at 298.15 K (cal/mol K): 31.335
Atomization energy at 0 K (kcal/mol): -1561.815935226
Atomization energy at 298.15 K (kcal/mol): -1570.589766064
Atomization enthalpy at 298.15 K (kcal/mol): -1579.479686067
Atomization free energy at 298.15 K (kcal/mol): -1452.9920694281