Molecule SMILES: C(N1CC1)C12CCC1O2
Rotational constants A, B, C (GHz): 3.76463, 1.01707, 0.97124
Dipole moment mu (Debye): 1.886
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1308.257
Zero-point vibrational energy (Hartree): 0.170651
Internal energy at 0 K (Hartree): -403.075022
Internal energy at 298.15 K (Hartree): -403.066664
Enthalpy at 298.15 K (Hartree): -403.06572
Free energy at 298.15 K (Hartree): -403.108723
Heat capacity at 298.15 K (cal/mol K): 31.799
Atomization energy at 0 K (kcal/mol): -1880.126778075
Atomization energy at 298.15 K (kcal/mol): -1892.6575052961
Atomization enthalpy at 298.15 K (kcal/mol): -1903.919409319
Atomization free energy at 298.15 K (kcal/mol): -1745.025972902