Molecule SMILES: OCC1NCC(=O)C1=O
Rotational constants A, B, C (GHz): 2.59697, 1.39373, 1.09152
Dipole moment mu (Debye): 5.3782
Isotropic polarizability alpha (Bohr^3): 65.62
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0999
HOMO-LUMO gap (Hartree): 0.1419
Electronic spatial extent r2 (Bohr^2): 1113.1216
Zero-point vibrational energy (Hartree): 0.123959
Internal energy at 0 K (Hartree): -475.032254
Internal energy at 298.15 K (Hartree): -475.023881
Enthalpy at 298.15 K (Hartree): -475.022937
Free energy at 298.15 K (Hartree): -475.065835
Heat capacity at 298.15 K (cal/mol K): 30.532
Atomization energy at 0 K (kcal/mol): -1580.6230074651
Atomization energy at 298.15 K (kcal/mol): -1589.5888560571
Atomization enthalpy at 298.15 K (kcal/mol): -1598.47877606
Atomization free energy at 298.15 K (kcal/mol): -1471.676777412