Molecule SMILES: COCCN1C2CCC12
Rotational constants A, B, C (GHz): 4.20989, 0.76706, 0.76249
Dipole moment mu (Debye): 1.1003
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1620.7309
Zero-point vibrational energy (Hartree): 0.193956
Internal energy at 0 K (Hartree): -404.281255
Internal energy at 298.15 K (Hartree): -404.271868
Enthalpy at 298.15 K (Hartree): -404.270924
Free energy at 298.15 K (Hartree): -404.316768
Heat capacity at 298.15 K (cal/mol K): 34.346
Atomization energy at 0 K (kcal/mol): -2009.197221758
Atomization energy at 298.15 K (kcal/mol): -2022.859347706
Atomization enthalpy at 298.15 K (kcal/mol): -2035.307243739
Atomization free energy at 298.15 K (kcal/mol): -1861.8625011211