Molecule SMILES: CCC1C2C(O)CCN12
Rotational constants A, B, C (GHz): 2.35486, 1.36319, 1.18011
Dipole moment mu (Debye): 2.0994
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1200.2069
Zero-point vibrational energy (Hartree): 0.195116
Internal energy at 0 K (Hartree): -404.325687
Internal energy at 298.15 K (Hartree): -404.316537
Enthalpy at 298.15 K (Hartree): -404.315592
Free energy at 298.15 K (Hartree): -404.359673
Heat capacity at 298.15 K (cal/mol K): 34.895
Atomization energy at 0 K (kcal/mol): -2037.0787016461
Atomization energy at 298.15 K (kcal/mol): -2050.8895472271
Atomization enthalpy at 298.15 K (kcal/mol): -2063.336815751
Atomization free energy at 298.15 K (kcal/mol): -1888.785774766