Molecule SMILES: CN1CC2OC(C=O)C12
Rotational constants A, B, C (GHz): 2.4408, 1.54941, 1.09381
Dipole moment mu (Debye): 3.3856
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1124.9603
Zero-point vibrational energy (Hartree): 0.145997
Internal energy at 0 K (Hartree): -439.032728
Internal energy at 298.15 K (Hartree): -439.024241
Enthalpy at 298.15 K (Hartree): -439.023297
Free energy at 298.15 K (Hartree): -439.066447
Heat capacity at 298.15 K (cal/mol K): 30.909
Atomization energy at 0 K (kcal/mol): -1717.2536795801
Atomization energy at 298.15 K (kcal/mol): -1727.925725143
Atomization enthalpy at 298.15 K (kcal/mol): -1738.001637156
Atomization free energy at 298.15 K (kcal/mol): -1595.279107669