Molecule SMILES: CC1(CCO)C2CCN12
Rotational constants A, B, C (GHz): 3.854, 0.89224, 0.85572
Dipole moment mu (Debye): 2.2029
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1453.6404
Zero-point vibrational energy (Hartree): 0.193996
Internal energy at 0 K (Hartree): -404.29775
Internal energy at 298.15 K (Hartree): -404.288291
Enthalpy at 298.15 K (Hartree): -404.287347
Free energy at 298.15 K (Hartree): -404.332021
Heat capacity at 298.15 K (cal/mol K): 35.898
Atomization energy at 0 K (kcal/mol): -2019.5479827131
Atomization energy at 298.15 K (kcal/mol): -2033.1649280131
Atomization enthalpy at 298.15 K (kcal/mol): -2045.612824046
Atomization free energy at 298.15 K (kcal/mol): -1871.433895898