Molecule SMILES: CC(C)(C)n1cnnc1
Rotational constants A, B, C (GHz): 3.1347, 1.25054, 1.11582
Dipole moment mu (Debye): 6.4085
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1179.4389
Zero-point vibrational energy (Hartree): 0.171069
Internal energy at 0 K (Hartree): -399.354183
Internal energy at 298.15 K (Hartree): -399.345196
Enthalpy at 298.15 K (Hartree): -399.344252
Free energy at 298.15 K (Hartree): -399.388058
Heat capacity at 298.15 K (cal/mol K): 34.049
Atomization energy at 0 K (kcal/mol): -1894.427708185
Atomization energy at 298.15 K (kcal/mol): -1906.563104736
Atomization enthalpy at 298.15 K (kcal/mol): -1917.825008759
Atomization free energy at 298.15 K (kcal/mol): -1759.075899412