Molecule SMILES: CC(C)C12CC3CC1N23
Rotational constants A, B, C (GHz): 3.33153, 1.36147, 1.1268
Dipole moment mu (Debye): 1.5578
Isotropic polarizability alpha (Bohr^3): 85.07
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1176.2212
Zero-point vibrational energy (Hartree): 0.195046
Internal energy at 0 K (Hartree): -367.165464
Internal energy at 298.15 K (Hartree): -367.156963
Enthalpy at 298.15 K (Hartree): -367.156019
Free energy at 298.15 K (Hartree): -367.198545
Heat capacity at 298.15 K (cal/mol K): 33.636
Atomization energy at 0 K (kcal/mol): -2073.213179902
Atomization energy at 298.15 K (kcal/mol): -2087.4319063331
Atomization enthalpy at 298.15 K (kcal/mol): -2099.879802366
Atomization free energy at 298.15 K (kcal/mol): -1924.6083810491