Molecule SMILES: OC1CN2CC3(O)C1C23
Rotational constants A, B, C (GHz): 2.73719, 1.69812, 1.41921
Dipole moment mu (Debye): 2.3647
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 965.7552
Zero-point vibrational energy (Hartree): 0.148855
Internal energy at 0 K (Hartree): -439.029692
Internal energy at 298.15 K (Hartree): -439.02222
Enthalpy at 298.15 K (Hartree): -439.021276
Free energy at 298.15 K (Hartree): -439.06112
Heat capacity at 298.15 K (cal/mol K): 30.481
Atomization energy at 0 K (kcal/mol): -1715.3485622561
Atomization energy at 298.15 K (kcal/mol): -1726.6575294541
Atomization enthalpy at 298.15 K (kcal/mol): -1736.733441467
Atomization free energy at 298.15 K (kcal/mol): -1591.936367226