Molecule SMILES: CC1(C)C2C(O)CCN12
Rotational constants A, B, C (GHz): 2.40439, 1.498, 1.26423
Dipole moment mu (Debye): 2.0084
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1136.9704
Zero-point vibrational energy (Hartree): 0.194066
Internal energy at 0 K (Hartree): -404.331895
Internal energy at 298.15 K (Hartree): -404.322507
Enthalpy at 298.15 K (Hartree): -404.321563
Free energy at 298.15 K (Hartree): -404.365553
Heat capacity at 298.15 K (cal/mol K): 36.088
Atomization energy at 0 K (kcal/mol): -2040.974277518
Atomization energy at 298.15 K (kcal/mol): -2054.635775957
Atomization enthalpy at 298.15 K (kcal/mol): -2067.08367199
Atomization free energy at 298.15 K (kcal/mol): -1892.475527686