Molecule SMILES: O=CC12OC1CC21CN1
Rotational constants A, B, C (GHz): 2.79577, 1.48243, 1.15062
Dipole moment mu (Debye): 2.381
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1063.5974
Zero-point vibrational energy (Hartree): 0.122779
Internal energy at 0 K (Hartree): -437.812585
Internal energy at 298.15 K (Hartree): -437.804692
Enthalpy at 298.15 K (Hartree): -437.803748
Free energy at 298.15 K (Hartree): -437.845256
Heat capacity at 298.15 K (cal/mol K): 29.461
Atomization energy at 0 K (kcal/mol): -1579.4545857071
Atomization energy at 298.15 K (kcal/mol): -1588.722266128
Atomization enthalpy at 298.15 K (kcal/mol): -1597.612186131
Atomization free energy at 298.15 K (kcal/mol): -1470.193346136