Molecule SMILES: CC1(C)CC(O1)C1CN1
Rotational constants A, B, C (GHz): 3.41648, 1.08755, 1.01782
Dipole moment mu (Debye): 2.2107
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1300.7834
Zero-point vibrational energy (Hartree): 0.193514
Internal energy at 0 K (Hartree): -404.318317
Internal energy at 298.15 K (Hartree): -404.308924
Enthalpy at 298.15 K (Hartree): -404.30798
Free energy at 298.15 K (Hartree): -404.352577
Heat capacity at 298.15 K (cal/mol K): 35.71
Atomization energy at 0 K (kcal/mol): -2032.453960316
Atomization energy at 298.15 K (kcal/mol): -2046.1123212101
Atomization enthalpy at 298.15 K (kcal/mol): -2058.560217243
Atomization free energy at 298.15 K (kcal/mol): -1884.3329709021