Molecule SMILES: OCC1(CN1)C(O)C=O
Rotational constants A, B, C (GHz): 3.22131, 1.10237, 0.91513
Dipole moment mu (Debye): 2.8382
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1262.4982
Zero-point vibrational energy (Hartree): 0.145533
Internal energy at 0 K (Hartree): -476.190334
Internal energy at 298.15 K (Hartree): -476.180722
Enthalpy at 298.15 K (Hartree): -476.179778
Free energy at 298.15 K (Hartree): -476.225147
Heat capacity at 298.15 K (cal/mol K): 34.55
Atomization energy at 0 K (kcal/mol): -1679.4770102711
Atomization energy at 298.15 K (kcal/mol): -1689.4424807001
Atomization enthalpy at 298.15 K (kcal/mol): -1699.5183927131
Atomization free energy at 298.15 K (kcal/mol): -1557.932909534