Molecule SMILES: CCN1C2CC(C)(O)C12
Rotational constants A, B, C (GHz): 3.27673, 1.15539, 1.04547
Dipole moment mu (Debye): 2.2528
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 1277.6704
Zero-point vibrational energy (Hartree): 0.192364
Internal energy at 0 K (Hartree): -404.304518
Internal energy at 298.15 K (Hartree): -404.294925
Enthalpy at 298.15 K (Hartree): -404.293981
Free energy at 298.15 K (Hartree): -404.338594
Heat capacity at 298.15 K (cal/mol K): 36.985
Atomization energy at 0 K (kcal/mol): -2023.794963625
Atomization energy at 298.15 K (kcal/mol): -2037.327822719
Atomization enthalpy at 298.15 K (kcal/mol): -2049.775718752
Atomization free energy at 298.15 K (kcal/mol): -1875.558512555