Molecule SMILES: c1cn(cn1)C2COC2
Rotational constants A, B, C (GHz): 4.91879, 1.03238, 0.97553
Dipole moment mu (Debye): 3.1679
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1214.4855
Zero-point vibrational energy (Hartree): 0.138589
Internal energy at 0 K (Hartree): -418.009806
Internal energy at 298.15 K (Hartree): -418.002278
Enthalpy at 298.15 K (Hartree): -418.001334
Free energy at 298.15 K (Hartree): -418.043376
Heat capacity at 298.15 K (cal/mol K): 27.405
Atomization energy at 0 K (kcal/mol): -1690.9415997011
Atomization energy at 298.15 K (kcal/mol): -1701.326873651
Atomization enthalpy at 298.15 K (kcal/mol): -1710.809789659
Atomization free energy at 298.15 K (kcal/mol): -1575.506926588