Molecule SMILES: CC12CC3(C)CCN1C23
Rotational constants A, B, C (GHz): 2.65508, 1.67744, 1.28705
Dipole moment mu (Debye): 1.3534
Isotropic polarizability alpha (Bohr^3): 85.5
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1093.7926
Zero-point vibrational energy (Hartree): 0.195131
Internal energy at 0 K (Hartree): -367.196523
Internal energy at 298.15 K (Hartree): -367.18824
Enthalpy at 298.15 K (Hartree): -367.187296
Free energy at 298.15 K (Hartree): -367.228568
Heat capacity at 298.15 K (cal/mol K): 33.704
Atomization energy at 0 K (kcal/mol): -2092.7029819331
Atomization energy at 298.15 K (kcal/mol): -2107.0585053261
Atomization enthalpy at 298.15 K (kcal/mol): -2119.506401359
Atomization free energy at 298.15 K (kcal/mol): -1943.4480837561