Molecule SMILES: OC12CC1C(C2)N1CC1
Rotational constants A, B, C (GHz): 3.42667, 1.14582, 1.08202
Dipole moment mu (Debye): 1.3755
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1205.6228
Zero-point vibrational energy (Hartree): 0.170769
Internal energy at 0 K (Hartree): -403.075066
Internal energy at 298.15 K (Hartree): -403.066723
Enthalpy at 298.15 K (Hartree): -403.065779
Free energy at 298.15 K (Hartree): -403.10789
Heat capacity at 298.15 K (cal/mol K): 32.936
Atomization energy at 0 K (kcal/mol): -1880.1543884711
Atomization energy at 298.15 K (kcal/mol): -1892.6945283271
Atomization enthalpy at 298.15 K (kcal/mol): -1903.95643235
Atomization free energy at 298.15 K (kcal/mol): -1744.5032579051