Molecule SMILES: COC1CCC2(C)NC12
Rotational constants A, B, C (GHz): 3.8343, 1.06136, 0.94297
Dipole moment mu (Debye): 1.9324
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1346.1702
Zero-point vibrational energy (Hartree): 0.194688
Internal energy at 0 K (Hartree): -404.332822
Internal energy at 298.15 K (Hartree): -404.323697
Enthalpy at 298.15 K (Hartree): -404.322753
Free energy at 298.15 K (Hartree): -404.366459
Heat capacity at 298.15 K (cal/mol K): 34.936
Atomization energy at 0 K (kcal/mol): -2041.5559783611
Atomization energy at 298.15 K (kcal/mol): -2055.382511667
Atomization enthalpy at 298.15 K (kcal/mol): -2067.8304077
Atomization free energy at 298.15 K (kcal/mol): -1893.04405084