Molecule SMILES: CC1C2C(O)C(C)CN12
Rotational constants A, B, C (GHz): 2.43708, 1.4874, 1.29577
Dipole moment mu (Debye): 2.1147
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1126.1288
Zero-point vibrational energy (Hartree): 0.194952
Internal energy at 0 K (Hartree): -404.326597
Internal energy at 298.15 K (Hartree): -404.317591
Enthalpy at 298.15 K (Hartree): -404.316647
Free energy at 298.15 K (Hartree): -404.359884
Heat capacity at 298.15 K (cal/mol K): 35.347
Atomization energy at 0 K (kcal/mol): -2037.6497348361
Atomization energy at 298.15 K (kcal/mol): -2051.550941713
Atomization enthalpy at 298.15 K (kcal/mol): -2063.998837746
Atomization free energy at 298.15 K (kcal/mol): -1888.9181791651