Molecule SMILES: CN1CC1(C)C(C)(C)O
Rotational constants A, B, C (GHz): 2.38549, 1.2543, 1.17754
Dipole moment mu (Debye): 1.8325
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 1257.2692
Zero-point vibrational energy (Hartree): 0.213985
Internal energy at 0 K (Hartree): -405.523981
Internal energy at 298.15 K (Hartree): -405.513094
Enthalpy at 298.15 K (Hartree): -405.51215
Free energy at 298.15 K (Hartree): -405.558796
Heat capacity at 298.15 K (cal/mol K): 41.945
Atomization energy at 0 K (kcal/mol): -2161.167351378
Atomization energy at 298.15 K (kcal/mol): -2175.6653193141
Atomization enthalpy at 298.15 K (kcal/mol): -2189.299207357
Atomization free energy at 298.15 K (kcal/mol): -2000.023667687