Molecule SMILES: CCC1CC2(CN2)C1O
Rotational constants A, B, C (GHz): 3.1611, 1.04722, 0.88904
Dipole moment mu (Debye): 2.3496
Isotropic polarizability alpha (Bohr^3): 83.26
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1400.2431
Zero-point vibrational energy (Hartree): 0.193656
Internal energy at 0 K (Hartree): -404.307364
Internal energy at 298.15 K (Hartree): -404.297778
Enthalpy at 298.15 K (Hartree): -404.296834
Free energy at 298.15 K (Hartree): -404.34177
Heat capacity at 298.15 K (cal/mol K): 36.301
Atomization energy at 0 K (kcal/mol): -2025.5808542391
Atomization energy at 298.15 K (kcal/mol): -2039.1181058961
Atomization enthalpy at 298.15 K (kcal/mol): -2051.566001929
Atomization free energy at 298.15 K (kcal/mol): -1877.5514811391