Molecule SMILES: CC(C)(C)C1C2CCN12
Rotational constants A, B, C (GHz): 2.73221, 1.23113, 1.22384
Dipole moment mu (Debye): 1.5905
Isotropic polarizability alpha (Bohr^3): 88.11
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 1225.4478
Zero-point vibrational energy (Hartree): 0.217013
Internal energy at 0 K (Hartree): -368.363614
Internal energy at 298.15 K (Hartree): -368.354111
Enthalpy at 298.15 K (Hartree): -368.353166
Free energy at 298.15 K (Hartree): -368.397132
Heat capacity at 298.15 K (cal/mol K): 37.741
Atomization energy at 0 K (kcal/mol): -2197.211468338
Atomization energy at 298.15 K (kcal/mol): -2212.5785362391
Atomization enthalpy at 298.15 K (kcal/mol): -2226.211796773
Atomization free energy at 298.15 K (kcal/mol): -2035.5099291461