Molecule SMILES: CC1C2C(O)CCCN12
Rotational constants A, B, C (GHz): 1.94636, 1.86055, 1.27221
Dipole moment mu (Debye): 2.1103
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1108.9027
Zero-point vibrational energy (Hartree): 0.195688
Internal energy at 0 K (Hartree): -404.32633
Internal energy at 298.15 K (Hartree): -404.317472
Enthalpy at 298.15 K (Hartree): -404.316528
Free energy at 298.15 K (Hartree): -404.359512
Heat capacity at 298.15 K (cal/mol K): 34.62
Atomization energy at 0 K (kcal/mol): -2037.4821899331
Atomization energy at 298.15 K (kcal/mol): -2051.4762681421
Atomization enthalpy at 298.15 K (kcal/mol): -2063.924164175
Atomization free energy at 298.15 K (kcal/mol): -1888.684745817