Molecule SMILES: CC(C)C12CC(O)C1N2
Rotational constants A, B, C (GHz): 3.37869, 1.03544, 0.9797
Dipole moment mu (Debye): 2.5488
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1336.6307
Zero-point vibrational energy (Hartree): 0.193358
Internal energy at 0 K (Hartree): -404.31397
Internal energy at 298.15 K (Hartree): -404.304315
Enthalpy at 298.15 K (Hartree): -404.30337
Free energy at 298.15 K (Hartree): -404.34836
Heat capacity at 298.15 K (cal/mol K): 36.699
Atomization energy at 0 K (kcal/mol): -2029.7261786931
Atomization energy at 298.15 K (kcal/mol): -2043.2201322291
Atomization enthalpy at 298.15 K (kcal/mol): -2055.667400753
Atomization free energy at 298.15 K (kcal/mol): -1881.6867654491