Molecule SMILES: CC(C)(C)n1ccnn1
Rotational constants A, B, C (GHz): 3.12677, 1.28805, 1.14446
Dipole moment mu (Debye): 4.5277
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1164.2577
Zero-point vibrational energy (Hartree): 0.170588
Internal energy at 0 K (Hartree): -399.341412
Internal energy at 298.15 K (Hartree): -399.332341
Enthalpy at 298.15 K (Hartree): -399.331397
Free energy at 298.15 K (Hartree): -399.376106
Heat capacity at 298.15 K (cal/mol K): 34.172
Atomization energy at 0 K (kcal/mol): -1886.413790746
Atomization energy at 298.15 K (kcal/mol): -1898.496476541
Atomization enthalpy at 298.15 K (kcal/mol): -1909.758380564
Atomization free energy at 298.15 K (kcal/mol): -1751.575911844