Molecule SMILES: c1c(coc1N2CC2)N
Rotational constants A, B, C (GHz): 4.7733, 1.03543, 0.88933
Dipole moment mu (Debye): 1.137
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.1769
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1291.6777
Zero-point vibrational energy (Hartree): 0.137158
Internal energy at 0 K (Hartree): -417.992942
Internal energy at 298.15 K (Hartree): -417.984798
Enthalpy at 298.15 K (Hartree): -417.983854
Free energy at 298.15 K (Hartree): -418.026011
Heat capacity at 298.15 K (cal/mol K): 30.917
Atomization energy at 0 K (kcal/mol): -1680.3592879251
Atomization energy at 298.15 K (kcal/mol): -1690.358016331
Atomization enthalpy at 298.15 K (kcal/mol): -1699.840932339
Atomization free energy at 298.15 K (kcal/mol): -1564.610232803