Molecule SMILES: COC1CCN2CC12C
Rotational constants A, B, C (GHz): 2.46367, 1.44312, 1.09229
Dipole moment mu (Debye): 1.8239
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1213.7769
Zero-point vibrational energy (Hartree): 0.194193
Internal energy at 0 K (Hartree): -404.327367
Internal energy at 298.15 K (Hartree): -404.318152
Enthalpy at 298.15 K (Hartree): -404.317208
Free energy at 298.15 K (Hartree): -404.361179
Heat capacity at 298.15 K (cal/mol K): 34.972
Atomization energy at 0 K (kcal/mol): -2038.132916766
Atomization energy at 298.15 K (kcal/mol): -2051.902974262
Atomization enthalpy at 298.15 K (kcal/mol): -2064.350870295
Atomization free energy at 298.15 K (kcal/mol): -1889.7308033201