Molecule SMILES: CC1C2C(C)OCCN12
Rotational constants A, B, C (GHz): 2.07447, 1.81872, 1.33344
Dipole moment mu (Debye): 0.4763
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1093.0244
Zero-point vibrational energy (Hartree): 0.195523
Internal energy at 0 K (Hartree): -404.326961
Internal energy at 298.15 K (Hartree): -404.318357
Enthalpy at 298.15 K (Hartree): -404.317413
Free energy at 298.15 K (Hartree): -404.359566
Heat capacity at 298.15 K (cal/mol K): 34.086
Atomization energy at 0 K (kcal/mol): -2037.8781481121
Atomization energy at 298.15 K (kcal/mol): -2052.0316136071
Atomization enthalpy at 298.15 K (kcal/mol): -2064.47950964
Atomization free energy at 298.15 K (kcal/mol): -1888.718631303