Molecule SMILES: CC1(CN1)C1(C)CCO1
Rotational constants A, B, C (GHz): 2.39358, 1.46796, 1.32515
Dipole moment mu (Debye): 1.5519
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1127.7603
Zero-point vibrational energy (Hartree): 0.193364
Internal energy at 0 K (Hartree): -404.31286
Internal energy at 298.15 K (Hartree): -404.303405
Enthalpy at 298.15 K (Hartree): -404.302461
Free energy at 298.15 K (Hartree): -404.347037
Heat capacity at 298.15 K (cal/mol K): 36.072
Atomization energy at 0 K (kcal/mol): -2029.029643703
Atomization energy at 298.15 K (kcal/mol): -2042.6490990391
Atomization enthalpy at 298.15 K (kcal/mol): -2055.096995072
Atomization free energy at 298.15 K (kcal/mol): -1880.856571042