Molecule SMILES: CC1(O)CCN2CC2C1
Rotational constants A, B, C (GHz): 2.87126, 1.37883, 1.23918
Dipole moment mu (Debye): 2.3527
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1134.2065
Zero-point vibrational energy (Hartree): 0.194976
Internal energy at 0 K (Hartree): -404.334118
Internal energy at 298.15 K (Hartree): -404.325415
Enthalpy at 298.15 K (Hartree): -404.32447
Free energy at 298.15 K (Hartree): -404.366825
Heat capacity at 298.15 K (cal/mol K): 35.091
Atomization energy at 0 K (kcal/mol): -2042.369230025
Atomization energy at 298.15 K (kcal/mol): -2056.460572129
Atomization enthalpy at 298.15 K (kcal/mol): -2068.907840653
Atomization free energy at 298.15 K (kcal/mol): -1893.273719134