Molecule SMILES: CCC1(O)CCN2CC12
Rotational constants A, B, C (GHz): 2.93775, 1.25924, 1.18261
Dipole moment mu (Debye): 2.7617
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1188.308
Zero-point vibrational energy (Hartree): 0.194599
Internal energy at 0 K (Hartree): -404.334608
Internal energy at 298.15 K (Hartree): -404.325638
Enthalpy at 298.15 K (Hartree): -404.324694
Free energy at 298.15 K (Hartree): -404.367811
Heat capacity at 298.15 K (cal/mol K): 35.381
Atomization energy at 0 K (kcal/mol): -2042.6767094351
Atomization energy at 298.15 K (kcal/mol): -2056.6005066361
Atomization enthalpy at 298.15 K (kcal/mol): -2069.048402669
Atomization free energy at 298.15 K (kcal/mol): -1893.8924430081