Molecule SMILES: CN1CC2(O)C(O)C12
Rotational constants A, B, C (GHz): 3.12334, 1.96716, 1.50998
Dipole moment mu (Debye): 1.8375
Isotropic polarizability alpha (Bohr^3): 64.81
HOMO energy (Hartree): -0.1971
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 880.8602
Zero-point vibrational energy (Hartree): 0.140739
Internal energy at 0 K (Hartree): -400.931166
Internal energy at 298.15 K (Hartree): -400.923043
Enthalpy at 298.15 K (Hartree): -400.922099
Free energy at 298.15 K (Hartree): -400.963
Heat capacity at 298.15 K (cal/mol K): 30.802
Atomization energy at 0 K (kcal/mol): -1557.3706614701
Atomization energy at 298.15 K (kcal/mol): -1567.381940056
Atomization enthalpy at 298.15 K (kcal/mol): -1576.865483573
Atomization free energy at 298.15 K (kcal/mol): -1443.340353499