Molecule SMILES: OC1C2NCC1(O)C2=O
Rotational constants A, B, C (GHz): 2.31656, 1.74568, 1.47473
Dipole moment mu (Debye): 1.5785
Isotropic polarizability alpha (Bohr^3): 63.94
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 946.0283
Zero-point vibrational energy (Hartree): 0.124804
Internal energy at 0 K (Hartree): -474.993281
Internal energy at 298.15 K (Hartree): -474.985395
Enthalpy at 298.15 K (Hartree): -474.984451
Free energy at 298.15 K (Hartree): -475.0254
Heat capacity at 298.15 K (cal/mol K): 30.443
Atomization energy at 0 K (kcal/mol): -1556.1670992081
Atomization energy at 298.15 K (kcal/mol): -1565.438544683
Atomization enthalpy at 298.15 K (kcal/mol): -1574.328464686
Atomization free energy at 298.15 K (kcal/mol): -1446.303450997