Molecule SMILES: OC1CNC1C(=O)C=O
Rotational constants A, B, C (GHz): 2.80059, 1.16085, 1.07224
Dipole moment mu (Debye): 2.0458
Isotropic polarizability alpha (Bohr^3): 66.99
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.1044
HOMO-LUMO gap (Hartree): 0.1349
Electronic spatial extent r2 (Bohr^2): 1175.1811
Zero-point vibrational energy (Hartree): 0.122869
Internal energy at 0 K (Hartree): -475.000495
Internal energy at 298.15 K (Hartree): -474.991739
Enthalpy at 298.15 K (Hartree): -474.990795
Free energy at 298.15 K (Hartree): -475.035064
Heat capacity at 298.15 K (cal/mol K): 31.04
Atomization energy at 0 K (kcal/mol): -1560.6939491341
Atomization energy at 298.15 K (kcal/mol): -1569.4194617791
Atomization enthalpy at 298.15 K (kcal/mol): -1578.309381782
Atomization free energy at 298.15 K (kcal/mol): -1452.367697973