Molecule SMILES: OC1C2CC3CN3CC12
Rotational constants A, B, C (GHz): 3.12418, 1.39074, 1.28923
Dipole moment mu (Debye): 1.3659
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1066.6917
Zero-point vibrational energy (Hartree): 0.173666
Internal energy at 0 K (Hartree): -403.103511
Internal energy at 298.15 K (Hartree): -403.096002
Enthalpy at 298.15 K (Hartree): -403.095058
Free energy at 298.15 K (Hartree): -403.135128
Heat capacity at 298.15 K (cal/mol K): 30.961
Atomization energy at 0 K (kcal/mol): -1898.0038819761
Atomization energy at 298.15 K (kcal/mol): -1911.067364338
Atomization enthalpy at 298.15 K (kcal/mol): -1922.329268361
Atomization free energy at 298.15 K (kcal/mol): -1761.5953480471