Molecule SMILES: CC(C)c1ncnn1C
Rotational constants A, B, C (GHz): 2.58598, 1.32289, 1.08856
Dipole moment mu (Debye): 3.1813
Isotropic polarizability alpha (Bohr^3): 80.73
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1220.0069
Zero-point vibrational energy (Hartree): 0.171669
Internal energy at 0 K (Hartree): -399.3703
Internal energy at 298.15 K (Hartree): -399.36067
Enthalpy at 298.15 K (Hartree): -399.359726
Free energy at 298.15 K (Hartree): -399.4069
Heat capacity at 298.15 K (cal/mol K): 33.791
Atomization energy at 0 K (kcal/mol): -1904.541270738
Atomization energy at 298.15 K (kcal/mol): -1916.2731790021
Atomization enthalpy at 298.15 K (kcal/mol): -1927.535083025
Atomization free energy at 298.15 K (kcal/mol): -1770.8994239901