Molecule SMILES: CN1C2CC(O)C1C2O
Rotational constants A, B, C (GHz): 2.65497, 1.47826, 1.26362
Dipole moment mu (Debye): 2.9746
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1081.192
Zero-point vibrational energy (Hartree): 0.171633
Internal energy at 0 K (Hartree): -440.239413
Internal energy at 298.15 K (Hartree): -440.231106
Enthalpy at 298.15 K (Hartree): -440.230162
Free energy at 298.15 K (Hartree): -440.271634
Heat capacity at 298.15 K (cal/mol K): 33.311
Atomization energy at 0 K (kcal/mol): -1846.6077573311
Atomization energy at 298.15 K (kcal/mol): -1859.1698600021
Atomization enthalpy at 298.15 K (kcal/mol): -1870.431764025
Atomization free energy at 298.15 K (kcal/mol): -1710.322215166