Molecule SMILES: CC1CC2C1N2CCO
Rotational constants A, B, C (GHz): 4.48421, 0.8373, 0.82894
Dipole moment mu (Debye): 3.0224
Isotropic polarizability alpha (Bohr^3): 83.33
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 1506.9317
Zero-point vibrational energy (Hartree): 0.194181
Internal energy at 0 K (Hartree): -404.298605
Internal energy at 298.15 K (Hartree): -404.289415
Enthalpy at 298.15 K (Hartree): -404.288471
Free energy at 298.15 K (Hartree): -404.333022
Heat capacity at 298.15 K (cal/mol K): 35.009
Atomization energy at 0 K (kcal/mol): -2020.084502908
Atomization energy at 298.15 K (kcal/mol): -2033.8702481291
Atomization enthalpy at 298.15 K (kcal/mol): -2046.318144162
Atomization free energy at 298.15 K (kcal/mol): -1872.0620324071