Molecule SMILES: CC12OCC1N1CC21
Rotational constants A, B, C (GHz): 3.28948, 2.44591, 1.91755
Dipole moment mu (Debye): 0.6832
Isotropic polarizability alpha (Bohr^3): 66.82
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 767.7294
Zero-point vibrational energy (Hartree): 0.142714
Internal energy at 0 K (Hartree): -363.785036
Internal energy at 298.15 K (Hartree): -363.778371
Enthalpy at 298.15 K (Hartree): -363.777426
Free energy at 298.15 K (Hartree): -363.815351
Heat capacity at 298.15 K (cal/mol K): 26.802
Atomization energy at 0 K (kcal/mol): -1602.348624063
Atomization energy at 298.15 K (kcal/mol): -1613.27543828
Atomization enthalpy at 298.15 K (kcal/mol): -1622.758354288
Atomization free energy at 298.15 K (kcal/mol): -1487.621153593