Molecule SMILES: CN1C2CC(C)(O)CC12
Rotational constants A, B, C (GHz): 2.78731, 1.37874, 1.25314
Dipole moment mu (Debye): 2.1738
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1135.435
Zero-point vibrational energy (Hartree): 0.194086
Internal energy at 0 K (Hartree): -404.330522
Internal energy at 298.15 K (Hartree): -404.321467
Enthalpy at 298.15 K (Hartree): -404.320523
Free energy at 298.15 K (Hartree): -404.363822
Heat capacity at 298.15 K (cal/mol K): 35.827
Atomization energy at 0 K (kcal/mol): -2040.112707661
Atomization energy at 298.15 K (kcal/mol): -2053.983166597
Atomization enthalpy at 298.15 K (kcal/mol): -2066.43106263
Atomization free energy at 298.15 K (kcal/mol): -1891.3893096071