Molecule SMILES: CN1C2CCC(C)(O)C12
Rotational constants A, B, C (GHz): 2.38984, 1.58255, 1.3452
Dipole moment mu (Debye): 2.4189
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1095.6727
Zero-point vibrational energy (Hartree): 0.193806
Internal energy at 0 K (Hartree): -404.329368
Internal energy at 298.15 K (Hartree): -404.320067
Enthalpy at 298.15 K (Hartree): -404.319123
Free energy at 298.15 K (Hartree): -404.362871
Heat capacity at 298.15 K (cal/mol K): 36.104
Atomization energy at 0 K (kcal/mol): -2039.388562275
Atomization energy at 298.15 K (kcal/mol): -2053.1046539971
Atomization enthalpy at 298.15 K (kcal/mol): -2065.55255003
Atomization free energy at 298.15 K (kcal/mol): -1890.792548548