Molecule SMILES: CC(C)(C)c1cn[nH]n1
Rotational constants A, B, C (GHz): 3.12509, 1.21337, 1.08291
Dipole moment mu (Debye): 0.4683
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1208.4067
Zero-point vibrational energy (Hartree): 0.171415
Internal energy at 0 K (Hartree): -399.348546
Internal energy at 298.15 K (Hartree): -399.339351
Enthalpy at 298.15 K (Hartree): -399.338407
Free energy at 298.15 K (Hartree): -399.383462
Heat capacity at 298.15 K (cal/mol K): 34.417
Atomization energy at 0 K (kcal/mol): -1890.890439952
Atomization energy at 298.15 K (kcal/mol): -1902.8953146311
Atomization enthalpy at 298.15 K (kcal/mol): -1914.157218654
Atomization free energy at 298.15 K (kcal/mol): -1756.1918680481