Molecule SMILES: CC(C)(C)c1c[nH]nc1
Rotational constants A, B, C (GHz): 3.09375, 1.17083, 1.04518
Dipole moment mu (Debye): 2.1959
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1252.7613
Zero-point vibrational energy (Hartree): 0.183084
Internal energy at 0 K (Hartree): -383.302776
Internal energy at 298.15 K (Hartree): -383.293476
Enthalpy at 298.15 K (Hartree): -383.292532
Free energy at 298.15 K (Hartree): -383.337706
Heat capacity at 298.15 K (cal/mol K): 35.499
Atomization energy at 0 K (kcal/mol): -2010.7735243661
Atomization energy at 298.15 K (kcal/mol): -2023.6016908531
Atomization enthalpy at 298.15 K (kcal/mol): -2035.456590881
Atomization free energy at 298.15 K (kcal/mol): -1869.7063636211