Molecule SMILES: O=CC12OCC3C1NC23
Rotational constants A, B, C (GHz): 2.92789, 1.79397, 1.28138
Dipole moment mu (Debye): 4.8878
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 957.9374
Zero-point vibrational energy (Hartree): 0.125353
Internal energy at 0 K (Hartree): -437.815253
Internal energy at 298.15 K (Hartree): -437.808442
Enthalpy at 298.15 K (Hartree): -437.807498
Free energy at 298.15 K (Hartree): -437.846553
Heat capacity at 298.15 K (cal/mol K): 26.779
Atomization energy at 0 K (kcal/mol): -1581.1287797191
Atomization energy at 298.15 K (kcal/mol): -1591.075424878
Atomization enthalpy at 298.15 K (kcal/mol): -1599.965344881
Atomization free energy at 298.15 K (kcal/mol): -1471.007225309