Molecule SMILES: OCCC12CCCC1N2
Rotational constants A, B, C (GHz): 4.0108, 0.88556, 0.81318
Dipole moment mu (Debye): 2.011
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1481.0835
Zero-point vibrational energy (Hartree): 0.196017
Internal energy at 0 K (Hartree): -404.338908
Internal energy at 298.15 K (Hartree): -404.329888
Enthalpy at 298.15 K (Hartree): -404.328944
Free energy at 298.15 K (Hartree): -404.372985
Heat capacity at 298.15 K (cal/mol K): 34.444
Atomization energy at 0 K (kcal/mol): -2045.3749981351
Atomization energy at 298.15 K (kcal/mol): -2059.267419886
Atomization enthalpy at 298.15 K (kcal/mol): -2071.715315919
Atomization free energy at 298.15 K (kcal/mol): -1897.1391745741