Molecule SMILES: c1c(coc1N)N2CC2
Rotational constants A, B, C (GHz): 5.11888, 0.99653, 0.87003
Dipole moment mu (Debye): 0.8381
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.1772
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1310.2605
Zero-point vibrational energy (Hartree): 0.136907
Internal energy at 0 K (Hartree): -417.994441
Internal energy at 298.15 K (Hartree): -417.986245
Enthalpy at 298.15 K (Hartree): -417.985301
Free energy at 298.15 K (Hartree): -418.027466
Heat capacity at 298.15 K (cal/mol K): 31.068
Atomization energy at 0 K (kcal/mol): -1681.299923916
Atomization energy at 298.15 K (kcal/mol): -1691.266021854
Atomization enthalpy at 298.15 K (kcal/mol): -1700.748937862
Atomization free energy at 298.15 K (kcal/mol): -1565.523258398