Molecule SMILES: CC1C2CC3(COC3)N12
Rotational constants A, B, C (GHz): 3.17133, 1.39206, 1.18877
Dipole moment mu (Debye): 2.714
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1104.9938
Zero-point vibrational energy (Hartree): 0.17128
Internal energy at 0 K (Hartree): -403.077559
Internal energy at 298.15 K (Hartree): -403.069422
Enthalpy at 298.15 K (Hartree): -403.068478
Free energy at 298.15 K (Hartree): -403.110206
Heat capacity at 298.15 K (cal/mol K): 31.566
Atomization energy at 0 K (kcal/mol): -1881.7187684081
Atomization energy at 298.15 K (kcal/mol): -1894.3881751181
Atomization enthalpy at 298.15 K (kcal/mol): -1905.650079141
Atomization free energy at 298.15 K (kcal/mol): -1745.9565687491