Molecule SMILES: CC12CC(C)(C)C1N2
Rotational constants A, B, C (GHz): 3.60229, 1.64745, 1.43749
Dipole moment mu (Debye): 1.5002
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 994.3861
Zero-point vibrational energy (Hartree): 0.187806
Internal energy at 0 K (Hartree): -329.102455
Internal energy at 298.15 K (Hartree): -329.093867
Enthalpy at 298.15 K (Hartree): -329.092923
Free energy at 298.15 K (Hartree): -329.134562
Heat capacity at 298.15 K (cal/mol K): 33.65
Atomization energy at 0 K (kcal/mol): -1937.5225162691
Atomization energy at 298.15 K (kcal/mol): -1950.7974691641
Atomization enthalpy at 298.15 K (kcal/mol): -1962.652996701
Atomization free energy at 298.15 K (kcal/mol): -1797.4336420551