Molecule SMILES: COC1CCC2CN2C1
Rotational constants A, B, C (GHz): 3.53883, 1.10678, 0.93608
Dipole moment mu (Debye): 1.9928
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1322.3939
Zero-point vibrational energy (Hartree): 0.195773
Internal energy at 0 K (Hartree): -404.318062
Internal energy at 298.15 K (Hartree): -404.309326
Enthalpy at 298.15 K (Hartree): -404.308381
Free energy at 298.15 K (Hartree): -404.351654
Heat capacity at 298.15 K (cal/mol K): 33.499
Atomization energy at 0 K (kcal/mol): -2032.2939455211
Atomization energy at 298.15 K (kcal/mol): -2046.364579828
Atomization enthalpy at 298.15 K (kcal/mol): -2058.811848352
Atomization free energy at 298.15 K (kcal/mol): -1883.753780095