Molecule SMILES: CC1(C)CC(O)C2CN12
Rotational constants A, B, C (GHz): 2.63539, 1.39178, 1.23198
Dipole moment mu (Debye): 1.996
Isotropic polarizability alpha (Bohr^3): 81.0
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1147.8196
Zero-point vibrational energy (Hartree): 0.194063
Internal energy at 0 K (Hartree): -404.335425
Internal energy at 298.15 K (Hartree): -404.326387
Enthalpy at 298.15 K (Hartree): -404.325443
Free energy at 298.15 K (Hartree): -404.368303
Heat capacity at 298.15 K (cal/mol K): 36.086
Atomization energy at 0 K (kcal/mol): -2043.1893842881
Atomization energy at 298.15 K (kcal/mol): -2057.0705108771
Atomization enthalpy at 298.15 K (kcal/mol): -2069.51840691
Atomization free energy at 298.15 K (kcal/mol): -1894.2011774361