Molecule SMILES: CC12CCOCC1N2
Rotational constants A, B, C (GHz): 3.44594, 1.92962, 1.54368
Dipole moment mu (Debye): 0.7754
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 893.4967
Zero-point vibrational energy (Hartree): 0.167615
Internal energy at 0 K (Hartree): -365.046332
Internal energy at 298.15 K (Hartree): -365.039029
Enthalpy at 298.15 K (Hartree): -365.038085
Free energy at 298.15 K (Hartree): -365.07743
Heat capacity at 298.15 K (cal/mol K): 28.873
Atomization energy at 0 K (kcal/mol): -1765.9715958131
Atomization energy at 298.15 K (kcal/mol): -1778.2751647761
Atomization enthalpy at 298.15 K (kcal/mol): -1788.944700303
Atomization free energy at 298.15 K (kcal/mol): -1638.364503118