Molecule SMILES: CC1CC(O1)C1(C)CN1
Rotational constants A, B, C (GHz): 3.55626, 1.07147, 0.94554
Dipole moment mu (Debye): 2.1167
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1348.145
Zero-point vibrational energy (Hartree): 0.193681
Internal energy at 0 K (Hartree): -404.317738
Internal energy at 298.15 K (Hartree): -404.308291
Enthalpy at 298.15 K (Hartree): -404.307347
Free energy at 298.15 K (Hartree): -404.352092
Heat capacity at 298.15 K (cal/mol K): 35.641
Atomization energy at 0 K (kcal/mol): -2032.0906326051
Atomization energy at 298.15 K (kcal/mol): -2045.715108013
Atomization enthalpy at 298.15 K (kcal/mol): -2058.163004046
Atomization free energy at 298.15 K (kcal/mol): -1884.0286290371