Molecule SMILES: CN1CC2OCC12C
Rotational constants A, B, C (GHz): 3.1461, 2.08293, 1.60765
Dipole moment mu (Debye): 2.2882
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 882.3717
Zero-point vibrational energy (Hartree): 0.164703
Internal energy at 0 K (Hartree): -365.011711
Internal energy at 298.15 K (Hartree): -365.003762
Enthalpy at 298.15 K (Hartree): -365.002818
Free energy at 298.15 K (Hartree): -365.043542
Heat capacity at 298.15 K (cal/mol K): 30.213
Atomization energy at 0 K (kcal/mol): -1744.246606724
Atomization energy at 298.15 K (kcal/mol): -1756.144804873
Atomization enthalpy at 298.15 K (kcal/mol): -1766.8143404
Atomization free energy at 298.15 K (kcal/mol): -1617.099478126