Molecule SMILES: OC1(CN2CC12)C1CC1
Rotational constants A, B, C (GHz): 3.67371, 1.17165, 1.14882
Dipole moment mu (Debye): 1.6286
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1168.7304
Zero-point vibrational energy (Hartree): 0.170922
Internal energy at 0 K (Hartree): -403.081246
Internal energy at 298.15 K (Hartree): -403.072913
Enthalpy at 298.15 K (Hartree): -403.071969
Free energy at 298.15 K (Hartree): -403.114042
Heat capacity at 298.15 K (cal/mol K): 32.941
Atomization energy at 0 K (kcal/mol): -1884.032394091
Atomization energy at 298.15 K (kcal/mol): -1896.5788090371
Atomization enthalpy at 298.15 K (kcal/mol): -1907.84071306
Atomization free energy at 298.15 K (kcal/mol): -1748.363693273