Molecule SMILES: O=CC12OCC1C1NC21
Rotational constants A, B, C (GHz): 2.75693, 1.73064, 1.33816
Dipole moment mu (Debye): 2.6575
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 960.139
Zero-point vibrational energy (Hartree): 0.12406
Internal energy at 0 K (Hartree): -437.804932
Internal energy at 298.15 K (Hartree): -437.79768
Enthalpy at 298.15 K (Hartree): -437.796736
Free energy at 298.15 K (Hartree): -437.836743
Heat capacity at 298.15 K (cal/mol K): 27.945
Atomization energy at 0 K (kcal/mol): -1574.6522593301
Atomization energy at 298.15 K (kcal/mol): -1584.32217302
Atomization enthalpy at 298.15 K (kcal/mol): -1593.212093023
Atomization free energy at 298.15 K (kcal/mol): -1464.851362019