Molecule SMILES: c1c(oc(n1)C2CC2)N
Rotational constants A, B, C (GHz): 5.28853, 0.97982, 0.88525
Dipole moment mu (Debye): 2.3208
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.1906
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1317.5395
Zero-point vibrational energy (Hartree): 0.137417
Internal energy at 0 K (Hartree): -418.028389
Internal energy at 298.15 K (Hartree): -418.020167
Enthalpy at 298.15 K (Hartree): -418.019222
Free energy at 298.15 K (Hartree): -418.062631
Heat capacity at 298.15 K (cal/mol K): 30.483
Atomization energy at 0 K (kcal/mol): -1702.602599448
Atomization energy at 298.15 K (kcal/mol): -1712.552382152
Atomization enthalpy at 298.15 K (kcal/mol): -1722.034670651
Atomization free energy at 298.15 K (kcal/mol): -1587.589612383