Molecule SMILES: CC12COCCC1N2
Rotational constants A, B, C (GHz): 3.36777, 2.01125, 1.5283
Dipole moment mu (Debye): 0.7102
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 891.4142
Zero-point vibrational energy (Hartree): 0.16745
Internal energy at 0 K (Hartree): -365.046003
Internal energy at 298.15 K (Hartree): -365.03865
Enthalpy at 298.15 K (Hartree): -365.037706
Free energy at 298.15 K (Hartree): -365.077185
Heat capacity at 298.15 K (cal/mol K): 28.952
Atomization energy at 0 K (kcal/mol): -1765.765145352
Atomization energy at 298.15 K (kcal/mol): -1778.037338865
Atomization enthalpy at 298.15 K (kcal/mol): -1788.706874392
Atomization free energy at 298.15 K (kcal/mol): -1638.210763413