Molecule SMILES: CN1C2CCC1C1OC21
Rotational constants A, B, C (GHz): 2.42912, 2.00938, 1.64719
Dipole moment mu (Debye): 1.5097
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): 0.094
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 936.4536
Zero-point vibrational energy (Hartree): 0.173709
Internal energy at 0 K (Hartree): -403.12278
Internal energy at 298.15 K (Hartree): -403.115586
Enthalpy at 298.15 K (Hartree): -403.114642
Free energy at 298.15 K (Hartree): -403.153936
Heat capacity at 298.15 K (cal/mol K): 29.725
Atomization energy at 0 K (kcal/mol): -1910.095352897
Atomization energy at 298.15 K (kcal/mol): -1923.3565005941
Atomization enthalpy at 298.15 K (kcal/mol): -1934.618404617
Atomization free energy at 298.15 K (kcal/mol): -1773.397537319