Molecule SMILES: CC1N2CC1(O)C2
Rotational constants A, B, C (GHz): 3.65023, 2.95308, 2.21579
Dipole moment mu (Debye): 1.5553
Isotropic polarizability alpha (Bohr^3): 61.08
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 667.924
Zero-point vibrational energy (Hartree): 0.13707
Internal energy at 0 K (Hartree): -325.699665
Internal energy at 298.15 K (Hartree): -325.693006
Enthalpy at 298.15 K (Hartree): -325.692062
Free energy at 298.15 K (Hartree): -325.7298
Heat capacity at 298.15 K (cal/mol K): 25.744
Atomization energy at 0 K (kcal/mol): -1452.625604172
Atomization energy at 298.15 K (kcal/mol): -1462.6670031901
Atomization enthalpy at 298.15 K (kcal/mol): -1471.558178211
Atomization free energy at 298.15 K (kcal/mol): -1346.912300487