Molecule SMILES: OCC1CNC(=O)C1=O
Rotational constants A, B, C (GHz): 3.0229, 1.2928, 0.94035
Dipole moment mu (Debye): 5.1715
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0754
HOMO-LUMO gap (Hartree): 0.169
Electronic spatial extent r2 (Bohr^2): 1181.6101
Zero-point vibrational energy (Hartree): 0.125349
Internal energy at 0 K (Hartree): -475.069603
Internal energy at 298.15 K (Hartree): -475.061368
Enthalpy at 298.15 K (Hartree): -475.060424
Free energy at 298.15 K (Hartree): -475.103011
Heat capacity at 298.15 K (cal/mol K): 30.173
Atomization energy at 0 K (kcal/mol): -1604.059841106
Atomization energy at 298.15 K (kcal/mol): -1613.11228594
Atomization enthalpy at 298.15 K (kcal/mol): -1622.002205943
Atomization free energy at 298.15 K (kcal/mol): -1495.005051996