Molecule SMILES: Cn1c(ncn1)COC
Rotational constants A, B, C (GHz): 2.81403, 1.31806, 1.06252
Dipole moment mu (Debye): 2.1766
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1174.975
Zero-point vibrational energy (Hartree): 0.148865
Internal energy at 0 K (Hartree): -435.280889
Internal energy at 298.15 K (Hartree): -435.271923
Enthalpy at 298.15 K (Hartree): -435.270978
Free energy at 298.15 K (Hartree): -435.315386
Heat capacity at 298.15 K (cal/mol K): 31.218
Atomization energy at 0 K (kcal/mol): -1712.10183069
Atomization energy at 298.15 K (kcal/mol): -1722.4726719331
Atomization enthalpy at 298.15 K (kcal/mol): -1732.547956437
Atomization free energy at 298.15 K (kcal/mol): -1590.255270615