Molecule SMILES: CC1C(C)N1CC1CO1
Rotational constants A, B, C (GHz): 3.01165, 0.95058, 0.84434
Dipole moment mu (Debye): 2.2996
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1465.851
Zero-point vibrational energy (Hartree): 0.192277
Internal energy at 0 K (Hartree): -404.292728
Internal energy at 298.15 K (Hartree): -404.282699
Enthalpy at 298.15 K (Hartree): -404.281755
Free energy at 298.15 K (Hartree): -404.328359
Heat capacity at 298.15 K (cal/mol K): 36.455
Atomization energy at 0 K (kcal/mol): -2016.396632515
Atomization energy at 298.15 K (kcal/mol): -2029.655897685
Atomization enthalpy at 298.15 K (kcal/mol): -2042.103793718
Atomization free energy at 298.15 K (kcal/mol): -1869.13595794