Molecule SMILES: OCC1(CO)CN2CC12
Rotational constants A, B, C (GHz): 2.68595, 1.3408, 1.11415
Dipole moment mu (Debye): 2.8766
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1155.7575
Zero-point vibrational energy (Hartree): 0.171142
Internal energy at 0 K (Hartree): -440.221139
Internal energy at 298.15 K (Hartree): -440.212298
Enthalpy at 298.15 K (Hartree): -440.211353
Free energy at 298.15 K (Hartree): -440.254445
Heat capacity at 298.15 K (cal/mol K): 33.973
Atomization energy at 0 K (kcal/mol): -1835.1406578651
Atomization energy at 298.15 K (kcal/mol): -1847.36767073
Atomization enthalpy at 298.15 K (kcal/mol): -1858.628947244
Atomization free energy at 298.15 K (kcal/mol): -1699.535962965