Molecule SMILES: CC1C2CN1C(C)CO2
Rotational constants A, B, C (GHz): 2.32644, 1.66342, 1.28334
Dipole moment mu (Debye): 0.4327
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1111.9516
Zero-point vibrational energy (Hartree): 0.195622
Internal energy at 0 K (Hartree): -404.315025
Internal energy at 298.15 K (Hartree): -404.306623
Enthalpy at 298.15 K (Hartree): -404.305679
Free energy at 298.15 K (Hartree): -404.347385
Heat capacity at 298.15 K (cal/mol K): 33.644
Atomization energy at 0 K (kcal/mol): -2030.388200688
Atomization energy at 298.15 K (kcal/mol): -2044.6684230011
Atomization enthalpy at 298.15 K (kcal/mol): -2057.116319034
Atomization free energy at 298.15 K (kcal/mol): -1881.074944174